2-chloro-N-(2,2,2-trifluoroethyl)propanamide

• ChemBase ID: 238542
• Molecular Formular: C5H7ClF3NO
• Molecular Mass: 189.5633896
• Monoisotopic Mass: 189.01682619
• SMILES: C(CNC(=O)C(Cl)C)(F)(F)F
• Canonical SMILES: CC(C(=O)NCC(F)(F)F)Cl
• InChI: InChI=1S/C5H7ClF3NO/c1-3(6)4(11)10-2-5(7,8)9/h3H,2H2,1H3,(H,10,11)
• InChIKey: PKRNHFORYFCZOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2,2,2-trifluoroethyl)propanamide
• IUPAC Traditional name: 2-chloro-N-(2,2,2-trifluoroethyl)propanamide
• Synonyms: 2-chloro-N-(2,2,2-trifluoroethyl)propanamide

Database IDs

• CAS Number: 139126-57-1
• MDL Number: MFCD06655160
• PubChem SID: 164294452
• PubChem CID: 3799469

CALCULATED PROPERTIES

• Acid pKa: 6.834577
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.237229
• LogD (pH = 7.4): 0.73674065
• Log P: 1.2545921
• Molar Refractivity: 34.0598 cm^3
• Polarizability: 12.792518 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 42 - 44°C
• Hydrophobicity(logP): 1.352

Product Information

• Purity: 95%