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

• ChemBase ID: 72096
• Molecular Formular: C10H9ClF3NO
• Molecular Mass: 251.6327696
• Monoisotopic Mass: 251.03247625
• SMILES: C(c1c(NC(=O)C(Cl)C)cccc1)(F)(F)F
• Canonical SMILES: O=C(C(Cl)C)Nc1ccccc1C(F)(F)F
• InChI: InChI=1S/C10H9ClF3NO/c1-6(11)9(16)15-8-5-3-2-4-7(8)10(12,13)14/h2-6H,1H3,(H,15,16)
• InChIKey: LPZWGHVAKVEFNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09802007
• PubChem SID: 162037283
• PubChem CID: 20431635

CALCULATED PROPERTIES

• Acid pKa: 12.194729
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1949127
• LogD (pH = 7.4): 3.194906
• Log P: 3.1949127
• Molar Refractivity: 56.1418 cm^3
• Polarizability: 20.172705 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92 - 94°C
• Hydrophobicity(logP): 2.187

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95%