2-[4-methyl-3-(trifluoromethyl)anilino]propanenitrile

C11H11F3N2 — CID 60706592

IUPAC2-[4-methyl-3-(trifluoromethyl)anilino]propanenitrile
SMILESCc1ccc(NC(C)C#N)cc1C(F)(F)F
InChIInChI=1S/C11H11F3N2/c1-7-3-4-9(16-8(2)6-15)5-10(7)11(12,13)14/h3-5,8,16H,1-2H3
InChIKeyKWSOPAUZDQKGPA-UHFFFAOYSA-N
MW228.22 g/mol
LogP3.34
Rot. Bonds2

About 2-[4-methyl-3-(trifluoromethyl)anilino]propanenitrile

2-[4-methyl-3-(trifluoromethyl)anilino]propanenitrile (PubChem CID 60706592) has the molecular formula C11H11F3N2 and a molecular weight of 228.22 g/mol. Its IUPAC name is 2-[4-methyl-3-(trifluoromethyl)anilino]propanenitrile.

Molecular Properties

Compound Name2-[4-methyl-3-(trifluoromethyl)anilino]propanenitrile
PubChem CID60706592
Molecular FormulaC11H11F3N2
Molecular Weight228.22 g/mol
Exact Mass228.09
IUPAC Name2-[4-methyl-3-(trifluoromethyl)anilino]propanenitrile
SMILESCc1ccc(NC(C)C#N)cc1C(F)(F)F
InChIInChI=1S/C11H11F3N2/c1-7-3-4-9(16-8(2)6-15)5-10(7)11(12,13)14/h3-5,8,16H,1-2H3
InChIKeyKWSOPAUZDQKGPA-UHFFFAOYSA-N
XLogP3.34
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.22
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[4-methyl-3-(trifluoromethyl)anilino]propanenitrile 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-ethyl-3-methylanilino)propanenitrile
CID 130495587
N-chloro-4-methyl-3-(trifluoromethyl)aniline
CID 162568160
N-(3,3-dimethylbutyl)-4-methyl-3-(trifluoromethyl)aniline
CID 63455402
N-[1-(5-bromothiophen-2-yl)ethyl]-4-methyl-3-(trifluoromethyl)aniline
CID 63455411
N-(2-methylpropyl)-2-[4-methyl-3-(trifluoromethyl)anilino]propanamide
CID 60704100
4-[[(2S)-butan-2-yl]amino]-2-(trifluoromethyl)benzonitrile
CID 69236124
4-methyl-N-(1-phenylpropyl)-3-(trifluoromethyl)aniline
CID 63455924
4-methyl-N-[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-3-(trifluoromethyl)aniline
CID 97070640
4-methyl-N-[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-3-(trifluoromethyl)aniline
CID 97070639
N-butan-2-yl-2-[4-methyl-3-(trifluoromethyl)anilino]propanamide
CID 60721218
2-(4-chloroanilino)propanenitrile
CID 60987659
4-methyl-2-[4-methyl-3-(trifluoromethyl)anilino]benzonitrile
CID 63511324

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-3-(trifluoromethyl)anilino]propanenitrile?
The IUPAC name of 2-[4-methyl-3-(trifluoromethyl)anilino]propanenitrile (CID 60706592) is 2-[4-methyl-3-(trifluoromethyl)anilino]propanenitrile.
What is the SMILES notation for 2-[4-methyl-3-(trifluoromethyl)anilino]propanenitrile?
The canonical SMILES for 2-[4-methyl-3-(trifluoromethyl)anilino]propanenitrile is Cc1ccc(NC(C)C#N)cc1C(F)(F)F.
What is the InChIKey of 2-[4-methyl-3-(trifluoromethyl)anilino]propanenitrile?
The InChIKey is KWSOPAUZDQKGPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2/c1-7-3-4-9(16-8(2)6-15)5-10(7)11(12,13)14/h3-5,8,16H,1-2H3.
What are the key properties of 2-[4-methyl-3-(trifluoromethyl)anilino]propanenitrile?
2-[4-methyl-3-(trifluoromethyl)anilino]propanenitrile has a molecular weight of 228.22 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-3-(trifluoromethyl)anilino]propanenitrile is sourced from PubChem (CID 60706592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).