2-[N-benzyl-4-cyano-3-(trifluoromethyl)anilino]-N,N-dimethylbutanamide

C21H22F3N3O — CID 11960181

IUPAC2-[N-benzyl-4-cyano-3-(trifluoromethyl)anilino]-N,N-dimethylbutanamide
SMILESCCC(C(=O)N(C)C)N(Cc1ccccc1)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C21H22F3N3O/c1-4-19(20(28)26(2)3)27(14-15-8-6-5-7-9-15)17-11-10-16(13-25)18(12-17)21(22,23)24/h5-12,19H,4,14H2,1-3H3
InChIKeyBWESGUGXNYILGH-UHFFFAOYSA-N
MW389.42 g/mol
LogP4.45
Rot. Bonds6

About 2-[N-benzyl-4-cyano-3-(trifluoromethyl)anilino]-N,N-dimethylbutanamide

2-[N-benzyl-4-cyano-3-(trifluoromethyl)anilino]-N,N-dimethylbutanamide (PubChem CID 11960181) has the molecular formula C21H22F3N3O and a molecular weight of 389.42 g/mol. Its IUPAC name is 2-[N-benzyl-4-cyano-3-(trifluoromethyl)anilino]-N,N-dimethylbutanamide.

Molecular Properties

Compound Name2-[N-benzyl-4-cyano-3-(trifluoromethyl)anilino]-N,N-dimethylbutanamide
PubChem CID11960181
Molecular FormulaC21H22F3N3O
Molecular Weight389.42 g/mol
Exact Mass389.17
IUPAC Name2-[N-benzyl-4-cyano-3-(trifluoromethyl)anilino]-N,N-dimethylbutanamide
SMILESCCC(C(=O)N(C)C)N(Cc1ccccc1)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C21H22F3N3O/c1-4-19(20(28)26(2)3)27(14-15-8-6-5-7-9-15)17-11-10-16(13-25)18(12-17)21(22,23)24/h5-12,19H,4,14H2,1-3H3
InChIKeyBWESGUGXNYILGH-UHFFFAOYSA-N
XLogP4.45
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[N-[(2-chlorophenyl)methyl]-4-cyano-3-(trifluoromethyl)anilino]-N,N-dimethylbutanamide
CID 11960002
(2S)-2-[4-cyano-3-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]anilino]-N,N-dimethylpropanamide
CID 87696705
(2S)-2-[4-cyano-3-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)anilino]-N,N-dimethylpropanamide
CID 87746566
(2S,3S)-2-[4-cyano-N-(2-methylprop-2-enyl)-3-(trifluoromethyl)anilino]-N,N,3-trimethylpentanamide
CID 11959231
2-[4-cyano-N-(furan-2-ylmethyl)-3-(trifluoromethyl)anilino]-N,N-dimethylpropanamide
CID 11959900
(2S)-2-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]propanoic acid
CID 87696939
2-[4-cyano-N-(2,2-dimethoxyethyl)-3-(trifluoromethyl)anilino]-N,N-dimethylpropanamide
CID 59776790
(2S)-2-[4-cyano-N-(cyclopropylmethyl)-3-(trifluoromethyl)anilino]-N,N-dimethylpropanamide
CID 68583815
2-methylpropyl 2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]butanoate
CID 87235668
(2S)-2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]-N-ethyl-N-methylpropanamide
CID 87746078
4-[(1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 59776799
2-[4-cyano-N-methyl-3-(trifluoromethyl)anilino]-N,N-dimethylacetamide
CID 43375326

Frequently Asked Questions

What is the IUPAC name of 2-[N-benzyl-4-cyano-3-(trifluoromethyl)anilino]-N,N-dimethylbutanamide?
The IUPAC name of 2-[N-benzyl-4-cyano-3-(trifluoromethyl)anilino]-N,N-dimethylbutanamide (CID 11960181) is 2-[N-benzyl-4-cyano-3-(trifluoromethyl)anilino]-N,N-dimethylbutanamide.
What is the SMILES notation for 2-[N-benzyl-4-cyano-3-(trifluoromethyl)anilino]-N,N-dimethylbutanamide?
The canonical SMILES for 2-[N-benzyl-4-cyano-3-(trifluoromethyl)anilino]-N,N-dimethylbutanamide is CCC(C(=O)N(C)C)N(Cc1ccccc1)c1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 2-[N-benzyl-4-cyano-3-(trifluoromethyl)anilino]-N,N-dimethylbutanamide?
The InChIKey is BWESGUGXNYILGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O/c1-4-19(20(28)26(2)3)27(14-15-8-6-5-7-9-15)17-11-10-16(13-25)18(12-17)21(22,23)24/h5-12,19H,4,14H2,1-3H3.
What are the key properties of 2-[N-benzyl-4-cyano-3-(trifluoromethyl)anilino]-N,N-dimethylbutanamide?
2-[N-benzyl-4-cyano-3-(trifluoromethyl)anilino]-N,N-dimethylbutanamide has a molecular weight of 389.42 g/mol, XLogP of 4.45, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-benzyl-4-cyano-3-(trifluoromethyl)anilino]-N,N-dimethylbutanamide is sourced from PubChem (CID 11960181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).