2-chloro-N-{3-[3-(trifluoromethyl)phenyl]prop-2-yn-1-yl}acetamide

• ChemBase ID: 253985
• Molecular Formular: C12H9ClF3NO
• Molecular Mass: 275.6541696
• Monoisotopic Mass: 275.03247625
• SMILES: C(c1cc(C#CCNC(=O)CCl)ccc1)(F)(F)F
• Canonical SMILES: ClCC(=O)NCC#Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C12H9ClF3NO/c13-8-11(18)17-6-2-4-9-3-1-5-10(7-9)12(14,15)16/h1,3,5,7H,6,8H2,(H,17,18)
• InChIKey: HNYXPQOLWIRGJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{3-[3-(trifluoromethyl)phenyl]prop-2-yn-1-yl}acetamide
• IUPAC Traditional name: 2-chloro-N-{3-[3-(trifluoromethyl)phenyl]prop-2-yn-1-yl}acetamide
• Synonyms: 2-chloro-N-{3-[3-(trifluoromethyl)phenyl]prop-2-yn-1-yl}acetamide

Database IDs

• MDL Number: MFCD19982322
• PubChem SID: 164309895
• PubChem CID: 54592437

CALCULATED PROPERTIES

• Acid pKa: 8.727678
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8066695
• LogD (pH = 7.4): 2.7892632
• Log P: 2.8068972
• Molar Refractivity: 60.334 cm^3
• Polarizability: 22.710573 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80 - 82°C
• Hydrophobicity(logP): 2.136

Product Information

• Purity: 95%