2-chloro-N-(5-chloro-2-fluorophenyl)propanamide

• ChemBase ID: 253877
• Molecular Formular: C9H8Cl2FNO
• Molecular Mass: 236.0703232
• Monoisotopic Mass: 234.99669746
• SMILES: N(C(=O)C(Cl)C)c1cc(ccc1F)Cl
• Canonical SMILES: O=C(C(Cl)C)Nc1cc(Cl)ccc1F
• InChI: InChI=1S/C9H8Cl2FNO/c1-5(10)9(14)13-8-4-6(11)2-3-7(8)12/h2-5H,1H3,(H,13,14)
• InChIKey: MVZRAMRFEGOJQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(5-chloro-2-fluorophenyl)propanamide
• IUPAC Traditional name: 2-chloro-N-(5-chloro-2-fluorophenyl)propanamide
• Synonyms: 2-chloro-N-(5-chloro-2-fluorophenyl)propanamide

Database IDs

• MDL Number: MFCD11643908
• PubChem SID: 164309787
• PubChem CID: 43244629

CALCULATED PROPERTIES

• Acid pKa: 11.325433
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0638103
• LogD (pH = 7.4): 3.063762
• Log P: 3.0638108
• Molar Refractivity: 55.1893 cm^3
• Polarizability: 20.57287 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.907

Product Information

• Purity: 95%