Mrv1652306031608472D          

 17 17  0  0  0  0            999 V2000
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  1  0  0  0  0
  6  1  1  0  0  0  0
  6  5  2  0  0  0  0
  7  2  1  0  0  0  0
  8  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 12  9  1  0  0  0  0
 13  3  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15  4  1  0  0  0  0
 16 14  2  0  0  0  0
 17 14  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045043

> <DATABASE_NAME>
chemdb

> <SMILES>
OCCNC1=C(C=C(C=C1)C(F)(F)F)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H9F3N2O3/c10-9(11,12)6-1-2-7(13-3-4-15)8(5-6)14(16)17/h1-2,5,13,15H,3-4H2

> <INCHI_KEY>
NJZCRXQWPNNJNB-UHFFFAOYSA-N

> <FORMULA>
C9H9F3N2O3

> <MOLECULAR_WEIGHT>
250.177

> <EXACT_MASS>
250.056526647

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
20.27895079629107

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[2-nitro-4-(trifluoromethyl)phenyl]amino}ethan-1-ol

> <ALOGPS_LOGP>
1.89

> <JCHEM_LOGP>
2.223754602333334

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.862736144802767

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.009259454128223

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3758753455254533

> <JCHEM_POLAR_SURFACE_AREA>
78.08

> <JCHEM_REFRACTIVITY>
55.8425

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[2-nitro-4-(trifluoromethyl)phenyl]amino}ethanol

> <JCHEM_VEBER_RULE>
0

> <NAME>
2-(2-nitro-4-trifluoromethylphenylamino)ethanol

> <CAS>
10442-83-8

$$$$