(3E)-1,1,1-trifluoro-4-[(pyridin-3-ylmethyl)amino]but-3-en-2-one

• ChemBase ID: 229717
• Molecular Formular: C10H9F3N2O
• Molecular Mass: 230.1864696
• Monoisotopic Mass: 230.06669758
• SMILES: C(C(=O)/C=C/NCc1cnccc1)(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)/C=C/NCc1cccnc1
• InChI: InChI=1S/C10H9F3N2O/c11-10(12,13)9(16)3-5-15-7-8-2-1-4-14-6-8/h1-6,15H,7H2/b5-3+
• InChIKey: BEBGZYYDZQERJW-HWKANZROSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-1,1,1-trifluoro-4-[(pyridin-3-ylmethyl)amino]but-3-en-2-one
• IUPAC Traditional name: (3E)-1,1,1-trifluoro-4-[(pyridin-3-ylmethyl)amino]but-3-en-2-one
• Synonyms: 1,1,1-Trifluoro-4-[(pyridin-3-ylmethyl)-amino]-but-3-en-2-one

Database IDs

• MDL Number: MFCD06660603
• PubChem SID: 164285627
• PubChem CID: 5941796

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6979917
• LogD (pH = 7.4): 1.7065784
• Log P: 1.7066891
• Molar Refractivity: 52.7182 cm^3
• Polarizability: 18.993748 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%