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

C13H14F3N3O — CID 65483573

IUPAC3-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-methylbutanamide
SMILESCC(C)(N)CC(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C13H14F3N3O/c1-12(2,18)6-11(20)19-9-4-3-8(7-17)10(5-9)13(14,15)16/h3-5H,6,18H2,1-2H3,(H,19,20)
InChIKeyFXCZIBJJVJMSRF-UHFFFAOYSA-N
MW285.27 g/mol
LogP2.64
Rot. Bonds3

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

3-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-methylbutanamide (PubChem CID 65483573) has the molecular formula C13H14F3N3O and a molecular weight of 285.27 g/mol. Its IUPAC name is 3-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-methylbutanamide.

Molecular Properties

Compound Name3-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-methylbutanamide
PubChem CID65483573
Molecular FormulaC13H14F3N3O
Molecular Weight285.27 g/mol
Exact Mass285.11
IUPAC Name3-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-methylbutanamide
SMILESCC(C)(N)CC(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C13H14F3N3O/c1-12(2,18)6-11(20)19-9-4-3-8(7-17)10(5-9)13(14,15)16/h3-5H,6,18H2,1-2H3,(H,19,20)
InChIKeyFXCZIBJJVJMSRF-UHFFFAOYSA-N
XLogP2.64
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-N-(3,4-dicyanophenyl)-3-methylbutanamide
CID 107790582
3-[4-cyano-3-(trifluoromethyl)anilino]-3-oxopropanoic acid
CID 65484763
N-[4-cyano-3-(trifluoromethyl)phenyl]-4-hydroxybutanamide
CID 79193474
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-(propan-2-ylamino)acetamide
CID 65483769
5-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]-4-methylpentanamide
CID 82014244
(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylbutanamide
CID 130331138
5-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]pentanamide
CID 107910213
(3S)-5-[4-cyano-3-(trifluoromethyl)anilino]-3-methyl-5-oxopentanoic acid
CID 129392471
2-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]butanamide
CID 65483963
(2R)-2-[4-cyano-3-(trifluoromethyl)anilino]-3-hydroxy-2-methylpropanoic acid
CID 66980891
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-methylbut-2-enamide
CID 169069663
(2S)-3-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide
CID 90327805

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-methylbutanamide?
The IUPAC name of 3-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-methylbutanamide (CID 65483573) is 3-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-methylbutanamide.
What is the SMILES notation for 3-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-methylbutanamide?
The canonical SMILES for 3-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-methylbutanamide is CC(C)(N)CC(=O)Nc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 3-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-methylbutanamide?
The InChIKey is FXCZIBJJVJMSRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O/c1-12(2,18)6-11(20)19-9-4-3-8(7-17)10(5-9)13(14,15)16/h3-5H,6,18H2,1-2H3,(H,19,20).
What are the key properties of 3-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-methylbutanamide?
3-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-methylbutanamide has a molecular weight of 285.27 g/mol, XLogP of 2.64, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-methylbutanamide is sourced from PubChem (CID 65483573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).