(1R,2S,4S)-2-phenoxy-4-[2-(trifluoromethyl)phenyl]sulfanylcyclopentane-1-carbonitrile

C19H16F3NOS — CID 66918774

IUPAC(1R,2S,4S)-2-phenoxy-4-[2-(trifluoromethyl)phenyl]sulfanylcyclopentane-1-carbonitrile
SMILESN#C[C@H]1C[C@H](Sc2ccccc2C(F)(F)F)C[C@@H]1Oc1ccccc1
InChIInChI=1S/C19H16F3NOS/c20-19(21,22)16-8-4-5-9-18(16)25-15-10-13(12-23)17(11-15)24-14-6-2-1-3-7-14/h1-9,13,15,17H,10-11H2/t13-,15+,17+/m1/s1
InChIKeyOZHBDCJLXIQOHB-KMFMINBZSA-N
MW363.40 g/mol
LogP5.55
Rot. Bonds4

About (1R,2S,4S)-2-phenoxy-4-[2-(trifluoromethyl)phenyl]sulfanylcyclopentane-1-carbonitrile

(1R,2S,4S)-2-phenoxy-4-[2-(trifluoromethyl)phenyl]sulfanylcyclopentane-1-carbonitrile (PubChem CID 66918774) has the molecular formula C19H16F3NOS and a molecular weight of 363.40 g/mol. Its IUPAC name is (1R,2S,4S)-2-phenoxy-4-[2-(trifluoromethyl)phenyl]sulfanylcyclopentane-1-carbonitrile.

Molecular Properties

Compound Name(1R,2S,4S)-2-phenoxy-4-[2-(trifluoromethyl)phenyl]sulfanylcyclopentane-1-carbonitrile
PubChem CID66918774
Molecular FormulaC19H16F3NOS
Molecular Weight363.40 g/mol
Exact Mass363.09
IUPAC Name(1R,2S,4S)-2-phenoxy-4-[2-(trifluoromethyl)phenyl]sulfanylcyclopentane-1-carbonitrile
SMILESN#C[C@H]1C[C@H](Sc2ccccc2C(F)(F)F)C[C@@H]1Oc1ccccc1
InChIInChI=1S/C19H16F3NOS/c20-19(21,22)16-8-4-5-9-18(16)25-15-10-13(12-23)17(11-15)24-14-6-2-1-3-7-14/h1-9,13,15,17H,10-11H2/t13-,15+,17+/m1/s1
InChIKeyOZHBDCJLXIQOHB-KMFMINBZSA-N
XLogP5.55
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.40
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R,2S,4S)-2-phenoxy-4-[2-(trifluoromethyl)phenyl]sulfanylcyclopentane-1-carbonitrile 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 (1R,2S,4S)-2-phenoxy-4-[2-(trifluoromethyl)phenyl]sulfanylcyclopentane-1-carbonitrile?
The IUPAC name of (1R,2S,4S)-2-phenoxy-4-[2-(trifluoromethyl)phenyl]sulfanylcyclopentane-1-carbonitrile (CID 66918774) is (1R,2S,4S)-2-phenoxy-4-[2-(trifluoromethyl)phenyl]sulfanylcyclopentane-1-carbonitrile.
What is the SMILES notation for (1R,2S,4S)-2-phenoxy-4-[2-(trifluoromethyl)phenyl]sulfanylcyclopentane-1-carbonitrile?
The canonical SMILES for (1R,2S,4S)-2-phenoxy-4-[2-(trifluoromethyl)phenyl]sulfanylcyclopentane-1-carbonitrile is N#C[C@H]1C[C@H](Sc2ccccc2C(F)(F)F)C[C@@H]1Oc1ccccc1.
What is the InChIKey of (1R,2S,4S)-2-phenoxy-4-[2-(trifluoromethyl)phenyl]sulfanylcyclopentane-1-carbonitrile?
The InChIKey is OZHBDCJLXIQOHB-KMFMINBZSA-N. The full InChI is InChI=1S/C19H16F3NOS/c20-19(21,22)16-8-4-5-9-18(16)25-15-10-13(12-23)17(11-15)24-14-6-2-1-3-7-14/h1-9,13,15,17H,10-11H2/t13-,15+,17+/m1/s1.
What are the key properties of (1R,2S,4S)-2-phenoxy-4-[2-(trifluoromethyl)phenyl]sulfanylcyclopentane-1-carbonitrile?
(1R,2S,4S)-2-phenoxy-4-[2-(trifluoromethyl)phenyl]sulfanylcyclopentane-1-carbonitrile has a molecular weight of 363.40 g/mol, XLogP of 5.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S)-2-phenoxy-4-[2-(trifluoromethyl)phenyl]sulfanylcyclopentane-1-carbonitrile is sourced from PubChem (CID 66918774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).