2-chloro-N-(2,3,4-trifluorophenyl)propanamide

• ChemBase ID: 233616
• Molecular Formular: C9H7ClF3NO
• Molecular Mass: 237.6061896
• Monoisotopic Mass: 237.01682619
• SMILES: c1(c(c(ccc1NC(=O)C(Cl)C)F)F)F
• Canonical SMILES: CC(C(=O)Nc1ccc(c(c1F)F)F)Cl
• InChI: InChI=1S/C9H7ClF3NO/c1-4(10)9(15)14-6-3-2-5(11)7(12)8(6)13/h2-4H,1H3,(H,14,15)
• InChIKey: ZDXFSIFUFRWIQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2,3,4-trifluorophenyl)propanamide
• IUPAC Traditional name: 2-chloro-N-(2,3,4-trifluorophenyl)propanamide
• Synonyms: 2-chloro-N-(2,3,4-trifluorophenyl)propanamide

Database IDs

• MDL Number: MFCD04626501
• PubChem SID: 164289526
• PubChem CID: 3272609

CALCULATED PROPERTIES

• Acid pKa: 11.353373
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7451694
• LogD (pH = 7.4): 2.745124
• Log P: 2.74517
• Molar Refractivity: 50.8173 cm^3
• Polarizability: 18.300783 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136 - 139°C
• Hydrophobicity(logP): 2.371

Product Information

• Purity: 95%