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

• ChemBase ID: 117807
• Molecular Formular: C4H5ClF3NO
• Molecular Mass: 175.5368096
• Monoisotopic Mass: 175.00117613
• SMILES: C(CNC(=O)CCl)(F)(F)F
• Canonical SMILES: ClCC(=O)NCC(F)(F)F
• InChI: InChI=1S/C4H5ClF3NO/c5-1-3(10)9-2-4(6,7)8/h1-2H2,(H,9,10)
• InChIKey: IRIXZMVHMMALGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 170655-44-4
• MDL Number: MFCD03984449
• PubChem SID: 162089639
• PubChem CID: 2369607

CALCULATED PROPERTIES

• Acid pKa: 6.6201534
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.65782326
• LogD (pH = 7.4): 0.06636894
• Log P: 0.6858278
• Molar Refractivity: 29.5659 cm^3
• Polarizability: 11.061057 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.73376
• Hydrophobicity(logP): 0.823

Product Information

• Purity: 95%; 95+%