2-chloro-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide

• ChemBase ID: 233607
• Molecular Formular: C10H8Cl2F3NO
• Molecular Mass: 286.0778296
• Monoisotopic Mass: 284.9935039
• SMILES: c1(C(F)(F)F)c(ccc(NC(=O)C(Cl)C)c1)Cl
• Canonical SMILES: O=C(C(Cl)C)Nc1ccc(c(c1)C(F)(F)F)Cl
• InChI: InChI=1S/C10H8Cl2F3NO/c1-5(11)9(17)16-6-2-3-8(12)7(4-6)10(13,14)15/h2-5H,1H3,(H,16,17)
• InChIKey: CVBXUJHXQAXTNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide
• IUPAC Traditional name: 2-chloro-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide
• Synonyms: 2-chloro-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide

Database IDs

• MDL Number: MFCD00693202
• PubChem SID: 164289517
• PubChem CID: 3727918

CALCULATED PROPERTIES

• Acid pKa: 13.135485
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.7989573
• LogD (pH = 7.4): 3.7989566
• Log P: 3.7989573
• Molar Refractivity: 60.9466 cm^3
• Polarizability: 22.178574 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 135°C
• Hydrophobicity(logP): 4.24

Product Information

• Purity: 95%