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

• ChemBase ID: 239779
• Molecular Formular: C10H9ClF3NO
• Molecular Mass: 251.6327696
• Monoisotopic Mass: 251.03247625
• SMILES: C(c1c(NC(=O)CCCl)cccc1)(F)(F)F
• Canonical SMILES: ClCCC(=O)Nc1ccccc1C(F)(F)F
• InChI: InChI=1S/C10H9ClF3NO/c11-6-5-9(16)15-8-4-2-1-3-7(8)10(12,13)14/h1-4H,5-6H2,(H,15,16)
• InChIKey: XTAFQSKBUBILAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00978157
• PubChem SID: 164295689
• PubChem CID: 2223631

CALCULATED PROPERTIES

• Acid pKa: 12.800423
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.863161
• LogD (pH = 7.4): 2.8631597
• Log P: 2.8631613
• Molar Refractivity: 56.3473 cm^3
• Polarizability: 20.169613 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.637

Product Information

• Purity: 95%