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

• ChemBase ID: 239780
• Molecular Formular: C10H9ClF3NO
• Molecular Mass: 251.6327696
• Monoisotopic Mass: 251.03247625
• SMILES: C(c1cc(NC(=O)CCCl)ccc1)(F)(F)F
• Canonical SMILES: ClCCC(=O)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C10H9ClF3NO/c11-5-4-9(16)15-8-3-1-2-7(6-8)10(12,13)14/h1-3,6H,4-5H2,(H,15,16)
• InChIKey: RWPLMOJDZBCVIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01336779
• PubChem SID: 164295690
• PubChem CID: 4609729

CALCULATED PROPERTIES

• Acid pKa: 13.879403
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8631613
• LogD (pH = 7.4): 2.863161
• Log P: 2.8631613
• Molar Refractivity: 56.3473 cm^3
• Polarizability: 20.168955 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.087

Product Information

• Purity: 95%