2-[4-[2-chloro-6-(trifluoromethyl)phenyl]-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylbenzonitrile

C20H13ClF3NO2S — CID 118708940

IUPAC2-[4-[2-chloro-6-(trifluoromethyl)phenyl]-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylbenzonitrile
SMILESN#Cc1ccccc1SC1=C(O)CC(c2c(Cl)cccc2C(F)(F)F)CC1=O
InChIInChI=1S/C20H13ClF3NO2S/c21-14-6-3-5-13(20(22,23)24)18(14)12-8-15(26)19(16(27)9-12)28-17-7-2-1-4-11(17)10-25/h1-7,12,26H,8-9H2
InChIKeyFEZBNXBHPTVUKI-UHFFFAOYSA-N
MW423.84 g/mol
LogP6.24
Rot. Bonds3

About 2-[4-[2-chloro-6-(trifluoromethyl)phenyl]-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylbenzonitrile

2-[4-[2-chloro-6-(trifluoromethyl)phenyl]-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylbenzonitrile (PubChem CID 118708940) has the molecular formula C20H13ClF3NO2S and a molecular weight of 423.84 g/mol. Its IUPAC name is 2-[4-[2-chloro-6-(trifluoromethyl)phenyl]-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylbenzonitrile.

Molecular Properties

Compound Name2-[4-[2-chloro-6-(trifluoromethyl)phenyl]-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylbenzonitrile
PubChem CID118708940
Molecular FormulaC20H13ClF3NO2S
Molecular Weight423.84 g/mol
Exact Mass423.03
IUPAC Name2-[4-[2-chloro-6-(trifluoromethyl)phenyl]-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylbenzonitrile
SMILESN#Cc1ccccc1SC1=C(O)CC(c2c(Cl)cccc2C(F)(F)F)CC1=O
InChIInChI=1S/C20H13ClF3NO2S/c21-14-6-3-5-13(20(22,23)24)18(14)12-8-15(26)19(16(27)9-12)28-17-7-2-1-4-11(17)10-25/h1-7,12,26H,8-9H2
InChIKeyFEZBNXBHPTVUKI-UHFFFAOYSA-N
XLogP6.24
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.84
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-[2-chloro-6-(trifluoromethyl)phenyl]-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-chloro-6-(trifluoromethyl)phenyl]-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylbenzonitrile?
The IUPAC name of 2-[4-[2-chloro-6-(trifluoromethyl)phenyl]-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylbenzonitrile (CID 118708940) is 2-[4-[2-chloro-6-(trifluoromethyl)phenyl]-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylbenzonitrile.
What is the SMILES notation for 2-[4-[2-chloro-6-(trifluoromethyl)phenyl]-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylbenzonitrile?
The canonical SMILES for 2-[4-[2-chloro-6-(trifluoromethyl)phenyl]-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylbenzonitrile is N#Cc1ccccc1SC1=C(O)CC(c2c(Cl)cccc2C(F)(F)F)CC1=O.
What is the InChIKey of 2-[4-[2-chloro-6-(trifluoromethyl)phenyl]-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylbenzonitrile?
The InChIKey is FEZBNXBHPTVUKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF3NO2S/c21-14-6-3-5-13(20(22,23)24)18(14)12-8-15(26)19(16(27)9-12)28-17-7-2-1-4-11(17)10-25/h1-7,12,26H,8-9H2.
What are the key properties of 2-[4-[2-chloro-6-(trifluoromethyl)phenyl]-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylbenzonitrile?
2-[4-[2-chloro-6-(trifluoromethyl)phenyl]-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylbenzonitrile has a molecular weight of 423.84 g/mol, XLogP of 6.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-chloro-6-(trifluoromethyl)phenyl]-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylbenzonitrile is sourced from PubChem (CID 118708940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).