3-[3-cyano-4-(trifluoromethyl)anilino]butanamide

C12H12F3N3O — CID 104843918

IUPAC3-[3-cyano-4-(trifluoromethyl)anilino]butanamide
SMILESCC(CC(N)=O)Nc1ccc(C(F)(F)F)c(C#N)c1
InChIInChI=1S/C12H12F3N3O/c1-7(4-11(17)19)18-9-2-3-10(12(13,14)15)8(5-9)6-16/h2-3,5,7,18H,4H2,1H3,(H2,17,19)
InChIKeyJGUAFKOWABTIDF-UHFFFAOYSA-N
MW271.24 g/mol
LogP2.25
Rot. Bonds4

About 3-[3-cyano-4-(trifluoromethyl)anilino]butanamide

3-[3-cyano-4-(trifluoromethyl)anilino]butanamide (PubChem CID 104843918) has the molecular formula C12H12F3N3O and a molecular weight of 271.24 g/mol. Its IUPAC name is 3-[3-cyano-4-(trifluoromethyl)anilino]butanamide.

Molecular Properties

Compound Name3-[3-cyano-4-(trifluoromethyl)anilino]butanamide
PubChem CID104843918
Molecular FormulaC12H12F3N3O
Molecular Weight271.24 g/mol
Exact Mass271.09
IUPAC Name3-[3-cyano-4-(trifluoromethyl)anilino]butanamide
SMILESCC(CC(N)=O)Nc1ccc(C(F)(F)F)c(C#N)c1
InChIInChI=1S/C12H12F3N3O/c1-7(4-11(17)19)18-9-2-3-10(12(13,14)15)8(5-9)6-16/h2-3,5,7,18H,4H2,1H3,(H2,17,19)
InChIKeyJGUAFKOWABTIDF-UHFFFAOYSA-N
XLogP2.25
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[3-cyano-4-(trifluoromethyl)anilino]butanamide 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

5-(1-methylsulfanylpropan-2-ylamino)-2-(trifluoromethyl)benzonitrile
CID 113459938
5-(1-hydroxypentan-3-ylamino)-2-(trifluoromethyl)benzonitrile
CID 104843910
4-[[(2S)-butan-2-yl]amino]-2-(trifluoromethyl)benzonitrile
CID 69236124
3-(2-cyano-4-fluoroanilino)butanamide
CID 115684999
3-[[2-(trifluoromethyl)-4-pyridinyl]amino]butanamide
CID 114270159
5-[(1-morpholin-4-yl-1-oxopropan-2-yl)amino]-2-(trifluoromethyl)benzonitrile
CID 75520261
3-[(6-cyano-3-pyridinyl)amino]butanamide
CID 115685029
4-[3-cyano-4-(trifluoromethyl)anilino]-3-methoxybutanoic acid
CID 103153690
3-(4-cyano-2,3-difluoroanilino)butanamide
CID 107934186
5-(2-methoxypropylamino)-2-(trifluoromethyl)benzonitrile
CID 102698213
5-(3-hydroxypentylamino)-2-(trifluoromethyl)benzonitrile
CID 104844156
5-[(3-hydroxy-2,2-dimethylpropyl)amino]-2-(trifluoromethyl)benzonitrile
CID 115360432

Frequently Asked Questions

What is the IUPAC name of 3-[3-cyano-4-(trifluoromethyl)anilino]butanamide?
The IUPAC name of 3-[3-cyano-4-(trifluoromethyl)anilino]butanamide (CID 104843918) is 3-[3-cyano-4-(trifluoromethyl)anilino]butanamide.
What is the SMILES notation for 3-[3-cyano-4-(trifluoromethyl)anilino]butanamide?
The canonical SMILES for 3-[3-cyano-4-(trifluoromethyl)anilino]butanamide is CC(CC(N)=O)Nc1ccc(C(F)(F)F)c(C#N)c1.
What is the InChIKey of 3-[3-cyano-4-(trifluoromethyl)anilino]butanamide?
The InChIKey is JGUAFKOWABTIDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O/c1-7(4-11(17)19)18-9-2-3-10(12(13,14)15)8(5-9)6-16/h2-3,5,7,18H,4H2,1H3,(H2,17,19).
What are the key properties of 3-[3-cyano-4-(trifluoromethyl)anilino]butanamide?
3-[3-cyano-4-(trifluoromethyl)anilino]butanamide has a molecular weight of 271.24 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-cyano-4-(trifluoromethyl)anilino]butanamide is sourced from PubChem (CID 104843918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).