2-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]butanamide

C12H12F3N3O — CID 65483963

IUPAC2-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]butanamide
SMILESCCC(N)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C12H12F3N3O/c1-2-10(17)11(19)18-8-4-3-7(6-16)9(5-8)12(13,14)15/h3-5,10H,2,17H2,1H3,(H,18,19)
InChIKeyHQYIFSDXPAKNBO-UHFFFAOYSA-N
MW271.24 g/mol
LogP2.25
Rot. Bonds3

About 2-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]butanamide

2-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]butanamide (PubChem CID 65483963) has the molecular formula C12H12F3N3O and a molecular weight of 271.24 g/mol. Its IUPAC name is 2-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]butanamide.

Molecular Properties

Compound Name2-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]butanamide
PubChem CID65483963
Molecular FormulaC12H12F3N3O
Molecular Weight271.24 g/mol
Exact Mass271.09
IUPAC Name2-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]butanamide
SMILESCCC(N)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C12H12F3N3O/c1-2-10(17)11(19)18-8-4-3-7(6-16)9(5-8)12(13,14)15/h3-5,10H,2,17H2,1H3,(H,18,19)
InChIKeyHQYIFSDXPAKNBO-UHFFFAOYSA-N
XLogP2.25
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
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

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Related Compounds

(2S)-2-amino-N-(3,4-dicyanophenyl)butanamide
CID 107790511
(2S)-2-amino-N-[4-fluoro-3-(trifluoromethyl)phenyl]butanamide
CID 79022999
(2S)-3-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide
CID 90327805
3-chloro-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide
CID 69121812
(2S)-3-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide
CID 130368990
(2R)-3-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide;2-methylpropanamide
CID 159924354
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-(propan-2-ylamino)acetamide
CID 65483769
3-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-methylbutanamide
CID 65483573
(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylbutanamide
CID 130331138
(2S)-2-amino-N-[2-cyano-4-(trifluoromethyl)phenyl]butanamide
CID 103930468
3-[4-cyano-3-(trifluoromethyl)anilino]-3-oxopropanoic acid
CID 65484763
5-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]-4-methylpentanamide
CID 82014244

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]butanamide?
The IUPAC name of 2-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]butanamide (CID 65483963) is 2-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]butanamide.
What is the SMILES notation for 2-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]butanamide?
The canonical SMILES for 2-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]butanamide is CCC(N)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 2-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]butanamide?
The InChIKey is HQYIFSDXPAKNBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O/c1-2-10(17)11(19)18-8-4-3-7(6-16)9(5-8)12(13,14)15/h3-5,10H,2,17H2,1H3,(H,18,19).
What are the key properties of 2-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]butanamide?
2-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]butanamide has a molecular weight of 271.24 g/mol, XLogP of 2.25, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]butanamide is sourced from PubChem (CID 65483963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).