4-[methyl(2-methylsulfanylethyl)amino]-2-(trifluoromethyl)benzonitrile

C12H13F3N2S — CID 112698451

IUPAC4-[methyl(2-methylsulfanylethyl)amino]-2-(trifluoromethyl)benzonitrile
SMILESCSCCN(C)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C12H13F3N2S/c1-17(5-6-18-2)10-4-3-9(8-16)11(7-10)12(13,14)15/h3-4,7H,5-6H2,1-2H3
InChIKeyBMRBDXSUEPFORT-UHFFFAOYSA-N
MW274.31 g/mol
LogP3.38
Rot. Bonds4

About 4-[methyl(2-methylsulfanylethyl)amino]-2-(trifluoromethyl)benzonitrile

4-[methyl(2-methylsulfanylethyl)amino]-2-(trifluoromethyl)benzonitrile (PubChem CID 112698451) has the molecular formula C12H13F3N2S and a molecular weight of 274.31 g/mol. Its IUPAC name is 4-[methyl(2-methylsulfanylethyl)amino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[methyl(2-methylsulfanylethyl)amino]-2-(trifluoromethyl)benzonitrile
PubChem CID112698451
Molecular FormulaC12H13F3N2S
Molecular Weight274.31 g/mol
Exact Mass274.08
IUPAC Name4-[methyl(2-methylsulfanylethyl)amino]-2-(trifluoromethyl)benzonitrile
SMILESCSCCN(C)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C12H13F3N2S/c1-17(5-6-18-2)10-4-3-9(8-16)11(7-10)12(13,14)15/h3-4,7H,5-6H2,1-2H3
InChIKeyBMRBDXSUEPFORT-UHFFFAOYSA-N
XLogP3.38
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[methyl(propyl)amino]-2-(trifluoromethyl)benzonitrile
CID 43271422
4-(diethylamino)-2-(trifluoromethyl)benzonitrile
CID 11356913
2-[4-cyano-N-methyl-3-(trifluoromethyl)anilino]-N,N-dimethylacetamide
CID 43375326
4-[ethyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile;4-[methyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 162220380
4-(dibutylamino)-2-(trifluoromethyl)benzonitrile
CID 11392366
4-[3-(dimethylamino)propyl-ethylamino]-2-(trifluoromethyl)benzonitrile
CID 102993184
2-[4-cyano-N-methyl-3-(trifluoromethyl)anilino]-N,N-diethylacetamide
CID 60581890
4-[(cyclopropylamino)methyl]-N-methyl-N-(2-methylsulfanylethyl)-3-(trifluoromethyl)aniline
CID 115986246
4-[cyclopentyl(methyl)amino]-2-(trifluoromethyl)benzonitrile
CID 11521859
4-[methyl(3-methylbutan-2-yl)amino]-2-(trifluoromethyl)benzonitrile
CID 11694681
1-[4-cyano-3-(trifluoromethyl)phenyl]-1-methylthiourea
CID 88904021
4-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]-2-(trifluoromethyl)benzonitrile
CID 94198194

Frequently Asked Questions

What is the IUPAC name of 4-[methyl(2-methylsulfanylethyl)amino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[methyl(2-methylsulfanylethyl)amino]-2-(trifluoromethyl)benzonitrile (CID 112698451) is 4-[methyl(2-methylsulfanylethyl)amino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[methyl(2-methylsulfanylethyl)amino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[methyl(2-methylsulfanylethyl)amino]-2-(trifluoromethyl)benzonitrile is CSCCN(C)c1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 4-[methyl(2-methylsulfanylethyl)amino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is BMRBDXSUEPFORT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2S/c1-17(5-6-18-2)10-4-3-9(8-16)11(7-10)12(13,14)15/h3-4,7H,5-6H2,1-2H3.
What are the key properties of 4-[methyl(2-methylsulfanylethyl)amino]-2-(trifluoromethyl)benzonitrile?
4-[methyl(2-methylsulfanylethyl)amino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 274.31 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl(2-methylsulfanylethyl)amino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 112698451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).