N-(3,5-dichlorophenyl)propanamide

• ChemBase ID: 84533
• Molecular Formular: C9H9Cl2NO
• Molecular Mass: 218.07986
• Monoisotopic Mass: 217.00611927
• SMILES: N(c1cc(cc(c1)Cl)Cl)C(=O)CC
• Canonical SMILES: CCC(=O)Nc1cc(Cl)cc(c1)Cl
• InChI: InChI=1S/C9H9Cl2NO/c1-2-9(13)12-8-4-6(10)3-7(11)5-8/h3-5H,2H2,1H3,(H,12,13)
• InChIKey: LHMVKQWXRUZZJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,5-dichlorophenyl)propanamide
• IUPAC Traditional name: N-(3,5-dichlorophenyl)propanamide
• Synonyms: N-(3,5-dichlorophenyl)propanamide

Database IDs

• MDL Number: MFCD01812195
• PubChem SID: 162071649
• PubChem CID: 729864

CALCULATED PROPERTIES

• Acid pKa: 13.598555
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1195815
• LogD (pH = 7.4): 3.1195812
• Log P: 3.1195815
• Molar Refractivity: 55.1575 cm^3
• Polarizability: 20.839474 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true