2-methyl-N-[3-(trifluoromethyl)phenyl]pentanamide

• ChemBase ID: 93335
• Molecular Formular: C13H16F3NO
• Molecular Mass: 259.2674496
• Monoisotopic Mass: 259.1183988
• SMILES: N(c1cc(ccc1)C(F)(F)F)C(=O)C(CCC)C
• Canonical SMILES: CCCC(C(=O)Nc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C13H16F3NO/c1-3-5-9(2)12(18)17-11-7-4-6-10(8-11)13(14,15)16/h4,6-9H,3,5H2,1-2H3,(H,17,18)
• InChIKey: HZSKDVJCJDLPLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-[3-(trifluoromethyl)phenyl]pentanamide
• IUPAC Traditional name: 2-methyl-N-[3-(trifluoromethyl)phenyl]pentanamide
• Synonyms: 3'-(Trifluoromethyl)-2-methylpentanoic anilide; 3'-(Trifluoromethyl)-2-methylvaleranilide

Database IDs

• CAS Number: 1939-26-0
• MDL Number: MFCD00043456
• PubChem SID: 162080020
• PubChem CID: 2777537

CALCULATED PROPERTIES

• Acid pKa: 13.787494
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.221464
• LogD (pH = 7.4): 4.221464
• Log P: 4.221464
• Molar Refractivity: 65.2981 cm^3
• Polarizability: 23.645864 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant