Mrv0541 02241205252D          

 25 26  0  0  0  0            999 V2000
    0.5230   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -0.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9533   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9533   -1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243   -1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    0.9059    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.2211    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.6039    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
  6 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1771

> <DATABASE_NAME>
t3db

> <SMILES>
CCOC(=O)C(NC(=O)C1=CC=CC=C1)(N1CCOCC1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C16H19F3N2O4/c1-2-25-14(23)15(16(17,18)19,21-8-10-24-11-9-21)20-13(22)12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3,(H,20,22)

> <INCHI_KEY>
BXCXPMIAMBTWPU-UHFFFAOYSA-N

> <FORMULA>
C16H19F3N2O4

> <MOLECULAR_WEIGHT>
360.3283

> <EXACT_MASS>
360.129691721

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
32.327796628726

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 3,3,3-trifluoro-2-(morpholin-4-yl)-2-(phenylformamido)propanoate

> <ALOGPS_LOGP>
2.39

> <JCHEM_LOGP>
2.6480512783333325

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.840923354633986

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6191855896012108

> <JCHEM_POLAR_SURFACE_AREA>
67.87

> <JCHEM_REFRACTIVITY>
83.17450000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.69e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 3,3,3-trifluoro-2-(morpholin-4-yl)-2-(phenylformamido)propanoate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1771

> <NAME>
Zirconium(IV) bromide

> <CAS>
1377-25-8

> <SYNONYMS>
Ethyl 2-benzamido-3,3,3-trifluoro-2-morpholinopropionate

> <TYPES>
Inorganic Compound; Organic Compound; Amine; Organofluoride; Ether; Amide; Ester; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$