3-chloro-N-(3,4-difluorophenyl)propanamide

• ChemBase ID: 60518
• Molecular Formular: C9H8ClF2NO
• Molecular Mass: 219.6157264
• Monoisotopic Mass: 219.026248
• SMILES: C(=O)(Nc1cc(c(cc1)F)F)CCCl
• Canonical SMILES: ClCCC(=O)Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C9H8ClF2NO/c10-4-3-9(14)13-6-1-2-7(11)8(12)5-6/h1-2,5H,3-4H2,(H,13,14)
• InChIKey: VBUIQHWEHAHIKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-(3,4-difluorophenyl)propanamide
• IUPAC Traditional name: 3-chloro-N-(3,4-difluorophenyl)propanamide
• Synonyms: 3-Chloro-N-(3,4-difluorophenyl)propanamide

Database IDs

• CAS Number: 132669-28-4
• MDL Number: MFCD01213654
• PubChem SID: 162026259
• PubChem CID: 3471403

CALCULATED PROPERTIES

• Acid pKa: 13.83005
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2707167
• LogD (pH = 7.4): 2.2707164
• Log P: 2.2707167
• Molar Refractivity: 50.8064 cm^3
• Polarizability: 18.426254 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.317

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%