5-(1-methylsulfanylpropan-2-ylamino)-2-(trifluoromethyl)benzonitrile

C12H13F3N2S — CID 113459938

IUPAC5-(1-methylsulfanylpropan-2-ylamino)-2-(trifluoromethyl)benzonitrile
SMILESCSCC(C)Nc1ccc(C(F)(F)F)c(C#N)c1
InChIInChI=1S/C12H13F3N2S/c1-8(7-18-2)17-10-3-4-11(12(13,14)15)9(5-10)6-16/h3-5,8,17H,7H2,1-2H3
InChIKeyACLXNFPRKDDLFM-UHFFFAOYSA-N
MW274.31 g/mol
LogP3.74
Rot. Bonds4

About 5-(1-methylsulfanylpropan-2-ylamino)-2-(trifluoromethyl)benzonitrile

5-(1-methylsulfanylpropan-2-ylamino)-2-(trifluoromethyl)benzonitrile (PubChem CID 113459938) has the molecular formula C12H13F3N2S and a molecular weight of 274.31 g/mol. Its IUPAC name is 5-(1-methylsulfanylpropan-2-ylamino)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name5-(1-methylsulfanylpropan-2-ylamino)-2-(trifluoromethyl)benzonitrile
PubChem CID113459938
Molecular FormulaC12H13F3N2S
Molecular Weight274.31 g/mol
Exact Mass274.08
IUPAC Name5-(1-methylsulfanylpropan-2-ylamino)-2-(trifluoromethyl)benzonitrile
SMILESCSCC(C)Nc1ccc(C(F)(F)F)c(C#N)c1
InChIInChI=1S/C12H13F3N2S/c1-8(7-18-2)17-10-3-4-11(12(13,14)15)9(5-10)6-16/h3-5,8,17H,7H2,1-2H3
InChIKeyACLXNFPRKDDLFM-UHFFFAOYSA-N
XLogP3.74
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-(1-methylsulfanylpropan-2-ylamino)-2-(trifluoromethyl)benzonitrile 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

3-[3-cyano-4-(trifluoromethyl)anilino]butanamide
CID 104843918
4-[[(2S)-butan-2-yl]amino]-2-(trifluoromethyl)benzonitrile
CID 69236124
5-(1-hydroxypentan-3-ylamino)-2-(trifluoromethyl)benzonitrile
CID 104843910
5-(2-methoxypropylamino)-2-(trifluoromethyl)benzonitrile
CID 102698213
5-[(1-methylsulfanylcyclopropyl)methylamino]-2-(trifluoromethyl)benzonitrile
CID 107269026
5-(3-methylpentan-3-ylamino)-2-(trifluoromethyl)benzonitrile
CID 106328917
5-(2,2-dimethylbutylamino)-2-(trifluoromethyl)benzonitrile
CID 103461766
5-(3-hydroxypentylamino)-2-(trifluoromethyl)benzonitrile
CID 104844156
5-[(3-hydroxy-2,2-dimethylpropyl)amino]-2-(trifluoromethyl)benzonitrile
CID 115360432
4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-(trifluoromethyl)benzonitrile
CID 103820032
5-[(1-morpholin-4-yl-1-oxopropan-2-yl)amino]-2-(trifluoromethyl)benzonitrile
CID 75520261
4-(1-pyrazol-1-ylpropan-2-ylamino)-2-(trifluoromethyl)benzonitrile
CID 61461152

Frequently Asked Questions

What is the IUPAC name of 5-(1-methylsulfanylpropan-2-ylamino)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 5-(1-methylsulfanylpropan-2-ylamino)-2-(trifluoromethyl)benzonitrile (CID 113459938) is 5-(1-methylsulfanylpropan-2-ylamino)-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 5-(1-methylsulfanylpropan-2-ylamino)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 5-(1-methylsulfanylpropan-2-ylamino)-2-(trifluoromethyl)benzonitrile is CSCC(C)Nc1ccc(C(F)(F)F)c(C#N)c1.
What is the InChIKey of 5-(1-methylsulfanylpropan-2-ylamino)-2-(trifluoromethyl)benzonitrile?
The InChIKey is ACLXNFPRKDDLFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2S/c1-8(7-18-2)17-10-3-4-11(12(13,14)15)9(5-10)6-16/h3-5,8,17H,7H2,1-2H3.
What are the key properties of 5-(1-methylsulfanylpropan-2-ylamino)-2-(trifluoromethyl)benzonitrile?
5-(1-methylsulfanylpropan-2-ylamino)-2-(trifluoromethyl)benzonitrile has a molecular weight of 274.31 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-methylsulfanylpropan-2-ylamino)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 113459938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).