(2R)-4,4,4-trifluoro-2-(4-methylphenyl)butanenitrile

C11H10F3N — CID 125492404

IUPAC(2R)-4,4,4-trifluoro-2-(4-methylphenyl)butanenitrile
SMILESCc1ccc([C@H](C#N)CC(F)(F)F)cc1
InChIInChI=1S/C11H10F3N/c1-8-2-4-9(5-3-8)10(7-15)6-11(12,13)14/h2-5,10H,6H2,1H3/t10-/m0/s1
InChIKeyWPQGJEXBCIPBFW-JTQLQIEISA-N
MW213.20 g/mol
LogP3.55
Rot. Bonds2

About (2R)-4,4,4-trifluoro-2-(4-methylphenyl)butanenitrile

(2R)-4,4,4-trifluoro-2-(4-methylphenyl)butanenitrile (PubChem CID 125492404) has the molecular formula C11H10F3N and a molecular weight of 213.20 g/mol. Its IUPAC name is (2R)-4,4,4-trifluoro-2-(4-methylphenyl)butanenitrile.

Molecular Properties

Compound Name(2R)-4,4,4-trifluoro-2-(4-methylphenyl)butanenitrile
PubChem CID125492404
Molecular FormulaC11H10F3N
Molecular Weight213.20 g/mol
Exact Mass213.08
IUPAC Name(2R)-4,4,4-trifluoro-2-(4-methylphenyl)butanenitrile
SMILESCc1ccc([C@H](C#N)CC(F)(F)F)cc1
InChIInChI=1S/C11H10F3N/c1-8-2-4-9(5-3-8)10(7-15)6-11(12,13)14/h2-5,10H,6H2,1H3/t10-/m0/s1
InChIKeyWPQGJEXBCIPBFW-JTQLQIEISA-N
XLogP3.55
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.20
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (2R)-4,4,4-trifluoro-2-(4-methylphenyl)butanenitrile with MolForge

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

Launch Full Analysis

Related Compounds

2-(4-chlorophenyl)-4,4,4-trifluorobutanenitrile
CID 72723440
2-(4-methylphenyl)pentanenitrile
CID 82074843
(2R)-2-(3-chlorophenyl)-4,4,4-trifluorobutanenitrile
CID 125483548
2-[4-(trifluoromethyl)phenyl]butanenitrile
CID 66855883
3-(4-ethylphenyl)-2-(4-methylphenyl)propanenitrile
CID 82087236
3-cyano-N,N-dimethyl-3-(4-methylphenyl)propanamide
CID 82127044
5,5,5-trifluoro-3-(4-methylphenyl)pentan-1-amine
CID 82534567
2-(4-methylphenyl)-3-thiophen-2-ylpropanenitrile
CID 82081204
2-(4-methylphenyl)-5-phenylpentanenitrile
CID 82137049
2-(4-methylphenyl)-2-sulfanylacetonitrile
CID 23207846
3-(2,5-dimethylphenyl)-2-(4-fluorophenyl)propanenitrile
CID 82141326
2-(4-methylphenyl)-3-(4-nitrophenyl)propanenitrile
CID 82139969

Frequently Asked Questions

What is the IUPAC name of (2R)-4,4,4-trifluoro-2-(4-methylphenyl)butanenitrile?
The IUPAC name of (2R)-4,4,4-trifluoro-2-(4-methylphenyl)butanenitrile (CID 125492404) is (2R)-4,4,4-trifluoro-2-(4-methylphenyl)butanenitrile.
What is the SMILES notation for (2R)-4,4,4-trifluoro-2-(4-methylphenyl)butanenitrile?
The canonical SMILES for (2R)-4,4,4-trifluoro-2-(4-methylphenyl)butanenitrile is Cc1ccc([C@H](C#N)CC(F)(F)F)cc1.
What is the InChIKey of (2R)-4,4,4-trifluoro-2-(4-methylphenyl)butanenitrile?
The InChIKey is WPQGJEXBCIPBFW-JTQLQIEISA-N. The full InChI is InChI=1S/C11H10F3N/c1-8-2-4-9(5-3-8)10(7-15)6-11(12,13)14/h2-5,10H,6H2,1H3/t10-/m0/s1.
What are the key properties of (2R)-4,4,4-trifluoro-2-(4-methylphenyl)butanenitrile?
(2R)-4,4,4-trifluoro-2-(4-methylphenyl)butanenitrile has a molecular weight of 213.20 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4,4,4-trifluoro-2-(4-methylphenyl)butanenitrile is sourced from PubChem (CID 125492404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).