3-chloro-N-(3-fluoro-4-methylphenyl)propanamide

• ChemBase ID: 28281
• Molecular Formular: C10H11ClFNO
• Molecular Mass: 215.6518432
• Monoisotopic Mass: 215.05131988
• SMILES: C(=O)(Nc1cc(c(cc1)C)F)CCCl
• Canonical SMILES: ClCCC(=O)Nc1ccc(c(c1)F)C
• InChI: InChI=1S/C10H11ClFNO/c1-7-2-3-8(6-9(7)12)13-10(14)4-5-11/h2-3,6H,4-5H2,1H3,(H,13,14)
• InChIKey: ZULMRTGDQRGKGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-(3-fluoro-4-methylphenyl)propanamide
• IUPAC Traditional name: 3-chloro-N-(3-fluoro-4-methylphenyl)propanamide
• Synonyms: 3-Chloro-N-(3-fluoro-4-methylphenyl)propanamide

Database IDs

• CAS Number: 908494-81-5
• MDL Number: MFCD08593341
• PubChem SID: 160991588
• PubChem CID: 16782408

CALCULATED PROPERTIES

• Acid pKa: 13.949459
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.641436
• LogD (pH = 7.4): 2.6414359
• Log P: 2.641436
• Molar Refractivity: 55.6312 cm^3
• Polarizability: 20.365625 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false