2-chloro-N-[3-(trifluoromethyl)phenyl]propanamide

• ChemBase ID: 72098
• Molecular Formular: C10H9ClF3NO
• Molecular Mass: 251.6327696
• Monoisotopic Mass: 251.03247625
• SMILES: C(c1cc(NC(=O)C(Cl)C)ccc1)(F)(F)F
• Canonical SMILES: O=C(C(Cl)C)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C10H9ClF3NO/c1-6(11)9(16)15-8-4-2-3-7(5-8)10(12,13)14/h2-6H,1H3,(H,15,16)
• InChIKey: USTQTYMWZUKPEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[3-(trifluoromethyl)phenyl]propanamide
• IUPAC Traditional name: 2-chloro-N-[3-(trifluoromethyl)phenyl]propanamide
• Synonyms: 2-Chloro-N-[3-(trifluoromethyl)phenyl]propanamide

Database IDs

• PubChem SID: 162104257
• PubChem CID: 3639462

CALCULATED PROPERTIES

• Acid pKa: 13.130423
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1949127
• LogD (pH = 7.4): 3.194912
• Log P: 3.1949127
• Molar Refractivity: 56.1418 cm^3
• Polarizability: 20.17202 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT