4-{[(3-chlorophenyl)methyl]amino}-1,1,1-trifluorobut-3-en-2-one

• ChemBase ID: 95203
• Molecular Formular: C11H9ClF3NO
• Molecular Mass: 263.6434696
• Monoisotopic Mass: 263.03247625
• SMILES: N(/C=C/C(=O)C(F)(F)F)Cc1cccc(c1)Cl
• Canonical SMILES: Clc1cccc(c1)CN/C=C/C(=O)C(F)(F)F
• InChI: InChI=1S/C11H9ClF3NO/c12-9-3-1-2-8(6-9)7-16-5-4-10(17)11(13,14)15/h1-6,16H,7H2
• InChIKey: LFRJAHSTRGCYEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(3-chlorophenyl)methyl]amino}-1,1,1-trifluorobut-3-en-2-one
• IUPAC Traditional name: 4-{[(3-chlorophenyl)methyl]amino}-1,1,1-trifluorobut-3-en-2-one
• Synonyms: 4-[(3-Chlorobenzyl)amino]-1,1,1-trifluorobut-3-en-2-one; 3-Chloro-N-(3-oxo-4,4,4-trifluoro)but-1-enylbenzylamine

Database IDs

• MDL Number: MFCD00828623
• PubChem SID: 162081853
• PubChem CID: 5709077

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.527117
• LogD (pH = 7.4): 3.52839
• Log P: 3.5284061
• Molar Refractivity: 59.6799 cm^3
• Polarizability: 21.773308 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true