2-chloro-N-(4-chloro-2-fluorophenyl)propanamide

• ChemBase ID: 251713
• Molecular Formular: C9H8Cl2FNO
• Molecular Mass: 236.0703232
• Monoisotopic Mass: 234.99669746
• SMILES: C(=O)(Nc1c(cc(cc1)Cl)F)C(Cl)C
• Canonical SMILES: O=C(C(Cl)C)Nc1ccc(cc1F)Cl
• InChI: InChI=1S/C9H8Cl2FNO/c1-5(10)9(14)13-8-3-2-6(11)4-7(8)12/h2-5H,1H3,(H,13,14)
• InChIKey: AOFHXTGYYFGIRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(4-chloro-2-fluorophenyl)propanamide
• IUPAC Traditional name: 2-chloro-N-(4-chloro-2-fluorophenyl)propanamide
• Synonyms: 2-chloro-N-(4-chloro-2-fluorophenyl)propanamide

Database IDs

• MDL Number: MFCD09802010
• PubChem SID: 164307623
• PubChem CID: 42920719

CALCULATED PROPERTIES

• Log P: 3.0638108
• Molar Refractivity: 55.1893 cm^3
• Polarizability: 20.575909 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 11.452054
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0638103
• LogD (pH = 7.4): 3.0637743

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.907

Product Information

• Purity: 95%