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

C13H15F3N2S — CID 115899305

IUPAC2-(1-methylsulfanylbutan-2-ylamino)-5-(trifluoromethyl)benzonitrile
SMILESCCC(CSC)Nc1ccc(C(F)(F)F)cc1C#N
InChIInChI=1S/C13H15F3N2S/c1-3-11(8-19-2)18-12-5-4-10(13(14,15)16)6-9(12)7-17/h4-6,11,18H,3,8H2,1-2H3
InChIKeyOFGGSQGAFSYOIV-UHFFFAOYSA-N
MW288.34 g/mol
LogP4.13
Rot. Bonds5

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

2-(1-methylsulfanylbutan-2-ylamino)-5-(trifluoromethyl)benzonitrile (PubChem CID 115899305) has the molecular formula C13H15F3N2S and a molecular weight of 288.34 g/mol. Its IUPAC name is 2-(1-methylsulfanylbutan-2-ylamino)-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-(1-methylsulfanylbutan-2-ylamino)-5-(trifluoromethyl)benzonitrile
PubChem CID115899305
Molecular FormulaC13H15F3N2S
Molecular Weight288.34 g/mol
Exact Mass288.09
IUPAC Name2-(1-methylsulfanylbutan-2-ylamino)-5-(trifluoromethyl)benzonitrile
SMILESCCC(CSC)Nc1ccc(C(F)(F)F)cc1C#N
InChIInChI=1S/C13H15F3N2S/c1-3-11(8-19-2)18-12-5-4-10(13(14,15)16)6-9(12)7-17/h4-6,11,18H,3,8H2,1-2H3
InChIKeyOFGGSQGAFSYOIV-UHFFFAOYSA-N
XLogP4.13
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(2R)-1-hydroxybutan-2-yl]amino]-5-(trifluoromethyl)benzonitrile
CID 133434557
2-(octan-4-ylamino)-5-(trifluoromethyl)benzonitrile
CID 106024593
2-(2-aminobutylamino)-5-(trifluoromethyl)benzonitrile
CID 63732029
2-[(5-amino-1-methoxypentan-2-yl)amino]-5-(trifluoromethyl)benzonitrile
CID 103390794
2-(butylamino)-5-(trifluoromethyl)benzonitrile
CID 43153532
N-[2-cyano-4-(trifluoromethyl)phenyl]ethanesulfonamide
CID 112556193
5-methyl-2-(pentan-3-ylamino)benzonitrile
CID 107926818
(2S)-2-amino-N-[2-cyano-4-(trifluoromethyl)phenyl]butanamide
CID 103930468
2-(2-methylpropylsulfanyl)-5-(trifluoromethyl)benzonitrile
CID 43153616
N-[2-cyano-4-(trifluoromethyl)phenyl]propane-2-sulfonamide
CID 112556194
N-[2-cyano-4-(trifluoromethyl)phenyl]propanamide
CID 112556165
3-[2-cyano-4-(trifluoromethyl)anilino]-2-methylbutanoic acid
CID 115911108

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylsulfanylbutan-2-ylamino)-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-(1-methylsulfanylbutan-2-ylamino)-5-(trifluoromethyl)benzonitrile (CID 115899305) is 2-(1-methylsulfanylbutan-2-ylamino)-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-(1-methylsulfanylbutan-2-ylamino)-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-(1-methylsulfanylbutan-2-ylamino)-5-(trifluoromethyl)benzonitrile is CCC(CSC)Nc1ccc(C(F)(F)F)cc1C#N.
What is the InChIKey of 2-(1-methylsulfanylbutan-2-ylamino)-5-(trifluoromethyl)benzonitrile?
The InChIKey is OFGGSQGAFSYOIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2S/c1-3-11(8-19-2)18-12-5-4-10(13(14,15)16)6-9(12)7-17/h4-6,11,18H,3,8H2,1-2H3.
What are the key properties of 2-(1-methylsulfanylbutan-2-ylamino)-5-(trifluoromethyl)benzonitrile?
2-(1-methylsulfanylbutan-2-ylamino)-5-(trifluoromethyl)benzonitrile has a molecular weight of 288.34 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylsulfanylbutan-2-ylamino)-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 115899305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).