4-[4-chloro-2-(trifluoromethyl)anilino]-2,2-dimethylbutanenitrile

C13H14ClF3N2 — CID 65247297

IUPAC4-[4-chloro-2-(trifluoromethyl)anilino]-2,2-dimethylbutanenitrile
SMILESCC(C)(C#N)CCNc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C13H14ClF3N2/c1-12(2,8-18)5-6-19-11-4-3-9(14)7-10(11)13(15,16)17/h3-4,7,19H,5-6H2,1-2H3
InChIKeyDPWKUMHOBBHIHA-UHFFFAOYSA-N
MW290.72 g/mol
LogP4.71
Rot. Bonds4

About 4-[4-chloro-2-(trifluoromethyl)anilino]-2,2-dimethylbutanenitrile

4-[4-chloro-2-(trifluoromethyl)anilino]-2,2-dimethylbutanenitrile (PubChem CID 65247297) has the molecular formula C13H14ClF3N2 and a molecular weight of 290.72 g/mol. Its IUPAC name is 4-[4-chloro-2-(trifluoromethyl)anilino]-2,2-dimethylbutanenitrile.

Molecular Properties

Compound Name4-[4-chloro-2-(trifluoromethyl)anilino]-2,2-dimethylbutanenitrile
PubChem CID65247297
Molecular FormulaC13H14ClF3N2
Molecular Weight290.72 g/mol
Exact Mass290.08
IUPAC Name4-[4-chloro-2-(trifluoromethyl)anilino]-2,2-dimethylbutanenitrile
SMILESCC(C)(C#N)CCNc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C13H14ClF3N2/c1-12(2,8-18)5-6-19-11-4-3-9(14)7-10(11)13(15,16)17/h3-4,7,19H,5-6H2,1-2H3
InChIKeyDPWKUMHOBBHIHA-UHFFFAOYSA-N
XLogP4.71
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.72
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-[4-chloro-2-(trifluoromethyl)anilino]-2,2-dimethylbutanenitrile 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

4-(4-chloroanilino)-2,2-dimethylbutanenitrile
CID 65249314
4-chloro-N-prop-2-ynyl-2-(trifluoromethyl)aniline
CID 62140302
4-chloro-N-(3,3-diethoxypropyl)-2-(trifluoromethyl)aniline
CID 81094870
4-(4-fluoro-2-methylanilino)-2,2-dimethylbutanenitrile
CID 65248851
methyl 4-[4-chloro-2-(trifluoromethyl)anilino]butanoate
CID 43377855
4-chloro-N-(2,2-dimethoxyethyl)-2-(trifluoromethyl)aniline
CID 63686793
4-chloro-N-[(2,5-dimethylphenyl)methyl]-2-(trifluoromethyl)aniline
CID 63419212
2,2-dimethyl-4-[4-(trifluoromethyl)anilino]butanenitrile
CID 65247134
4-chloro-N-[2-(2-methylpyrazol-3-yl)ethyl]-2-(trifluoromethyl)aniline
CID 103000614
4-chloro-N-[(2-methylphenyl)methyl]-2-(trifluoromethyl)aniline
CID 29045449
4-chloro-N-[(5-methylfuran-2-yl)methyl]-2-(trifluoromethyl)aniline
CID 28548305
4-chloro-N-[(1-methylpyrrol-2-yl)methyl]-2-(trifluoromethyl)aniline
CID 28877405

Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-2-(trifluoromethyl)anilino]-2,2-dimethylbutanenitrile?
The IUPAC name of 4-[4-chloro-2-(trifluoromethyl)anilino]-2,2-dimethylbutanenitrile (CID 65247297) is 4-[4-chloro-2-(trifluoromethyl)anilino]-2,2-dimethylbutanenitrile.
What is the SMILES notation for 4-[4-chloro-2-(trifluoromethyl)anilino]-2,2-dimethylbutanenitrile?
The canonical SMILES for 4-[4-chloro-2-(trifluoromethyl)anilino]-2,2-dimethylbutanenitrile is CC(C)(C#N)CCNc1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of 4-[4-chloro-2-(trifluoromethyl)anilino]-2,2-dimethylbutanenitrile?
The InChIKey is DPWKUMHOBBHIHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF3N2/c1-12(2,8-18)5-6-19-11-4-3-9(14)7-10(11)13(15,16)17/h3-4,7,19H,5-6H2,1-2H3.
What are the key properties of 4-[4-chloro-2-(trifluoromethyl)anilino]-2,2-dimethylbutanenitrile?
4-[4-chloro-2-(trifluoromethyl)anilino]-2,2-dimethylbutanenitrile has a molecular weight of 290.72 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-2-(trifluoromethyl)anilino]-2,2-dimethylbutanenitrile is sourced from PubChem (CID 65247297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).