N-[3-(trifluoromethyl)phenyl]propanamide

• ChemBase ID: 99271
• Molecular Formular: C10H10F3NO
• Molecular Mass: 217.1877096
• Monoisotopic Mass: 217.07144861
• SMILES: FC(c1cccc(c1)NC(=O)CC)(F)F
• Canonical SMILES: CCC(=O)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C10H10F3NO/c1-2-9(15)14-8-5-3-4-7(6-8)10(11,12)13/h3-6H,2H2,1H3,(H,14,15)
• InChIKey: RQXGETUNXUENJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(trifluoromethyl)phenyl]propanamide
• IUPAC Traditional name: N-[3-(trifluoromethyl)phenyl]propanamide
• Synonyms: 3'-(Trifluoromethyl)propionanilide

Database IDs

• CAS Number: 2300-88-1
• MDL Number: MFCD00043458
• PubChem SID: 162085553
• PubChem CID: 137536

CALCULATED PROPERTIES

• Acid pKa: 13.946959
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7893405
• LogD (pH = 7.4): 2.7893405
• Log P: 2.7893405
• Molar Refractivity: 51.5216 cm^3
• Polarizability: 18.222372 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant