3D structure for M-(N,N,N-Trimethylammonio)-2,2,2-Trifluoro-1,1-Dihydroxyethylbenzene (DB03359)

3991
  -OEChem-10051720143D

32 32  0     0  0  0  0  0  0999 V2000
    1.9444   -1.5172    1.1842 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8376   -1.0164    0.2286 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8121    0.4617    1.4656 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6775    1.0025   -1.3027 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7470   -1.0951   -1.6111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9942   -0.6682    0.0200 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.7720    0.2531    0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0131   -0.1389   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5828   -0.6932    1.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6393   -2.1011   -0.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5835   -0.3069   -0.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5302    0.5330   -0.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8735   -0.0111   -0.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9816    1.5510    0.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3879    1.8818    0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8678    2.3908    0.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6239   -0.5258    0.5629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5313   -0.0613   -1.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8451   -0.8490   -1.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3934    0.8321   -0.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9710    0.2954    1.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4071   -1.4136    1.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8020   -1.0051    2.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9470   -2.5243    0.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5635   -2.6902   -0.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2481   -2.1177   -1.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4269   -1.3477   -0.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9453    1.9700    0.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2410    2.5546    0.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9779    3.4403    0.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6117    0.7835   -1.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5219   -1.6729   -1.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 17  1  0  0  0  0
  3 17  1  0  0  0  0
  4 13  1  0  0  0  0
  4 31  1  0  0  0  0
  5 13  1  0  0  0  0
  5 32  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  2  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  2  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  2  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  CHG  1   6   1
M  END
> <DATABASE_ID>
DB03359

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/KGVDBJQLTHWAJF-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
C[N+](C)(C)C1=CC=CC(=C1)C(O)(O)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C11H15F3NO2/c1-15(2,3)9-6-4-5-8(7-9)10(16,17)11(12,13)14/h4-7,16-17H,1-3H3/q+1

> <INCHI_KEY>
KGVDBJQLTHWAJF-UHFFFAOYSA-N

> <FORMULA>
C11H15F3NO2

> <MOLECULAR_WEIGHT>
250.2375

> <EXACT_MASS>
250.105488344

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.7659757306405126

> <JCHEM_AVERAGE_POLARIZABILITY>
22.468604219882653

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N,N,N-trimethyl-3-(2,2,2-trifluoro-1,1-dihydroxyethyl)anilinium

> <ALOGPS_LOGP>
-0.62

> <JCHEM_LOGP>
-1.909220462805079

> <ALOGPS_LOGS>
-4.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.545280022826022

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.52879914540592

> <JCHEM_PKA_STRONGEST_BASIC>
-5.9350327336960245

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
69.08280000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.72e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for M-(N,N,N-Trimethylammonio)-2,2,2-Trifluoro-1,1-Dihydroxyethylbenzene (DB03359)

Structure for M-(N,N,N-Trimethylammonio)-2,2,2-Trifluoro-1,1-Dihydroxyethylbenzene (DB03359)