N-{4-[3,5-bis(trifluoromethyl)phenyl]-2-methylbut-3-yn-2-yl}-2-chloroacetamide

• ChemBase ID: 95563
• Molecular Formular: C15H12ClF6NO
• Molecular Mass: 371.7052992
• Monoisotopic Mass: 371.05116101
• SMILES: N(C(=O)CCl)C(C#Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)(C)C
• Canonical SMILES: ClCC(=O)NC(C#Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)(C)C
• InChI: InChI=1S/C15H12ClF6NO/c1-13(2,23-12(24)8-16)4-3-9-5-10(14(17,18)19)7-11(6-9)15(20,21)22/h5-7H,8H2,1-2H3,(H,23,24)
• InChIKey: CZDKRRBJYXFDMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[3,5-bis(trifluoromethyl)phenyl]-2-methylbut-3-yn-2-yl}-2-chloroacetamide
• IUPAC Traditional name: N-{4-[3,5-bis(trifluoromethyl)phenyl]-2-methylbut-3-yn-2-yl}-2-chloroacetamide
• Synonyms: N-{3-[3,5-bis(trifluoromethyl)phenyl]-1,1-dimethylprop-2-ynyl}-2-chloroacetamide

Database IDs

• MDL Number: MFCD01935142
• PubChem SID: 162082212
• PubChem CID: 2779992

CALCULATED PROPERTIES

• Acid pKa: 7.2557306
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.37521
• LogD (pH = 7.4): 4.066843
• Log P: 4.3818974
• Molar Refractivity: 75.3647 cm^3
• Polarizability: 27.818802 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful