(2E)-3-(dimethylamino)-1-[6-(trifluoromethyl)pyridin-3-yl]prop-2-en-1-one

• ChemBase ID: 61560
• Molecular Formular: C11H11F3N2O
• Molecular Mass: 244.2130496
• Monoisotopic Mass: 244.08234764
• SMILES: C(c1ncc(C(=O)/C=C/N(C)C)cc1)(F)(F)F
• Canonical SMILES: CN(/C=C/C(=O)c1ccc(nc1)C(F)(F)F)C
• InChI: InChI=1S/C11H11F3N2O/c1-16(2)6-5-9(17)8-3-4-10(15-7-8)11(12,13)14/h3-7H,1-2H3/b6-5+
• InChIKey: SHYGFDYXPVMIDA-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(dimethylamino)-1-[6-(trifluoromethyl)pyridin-3-yl]prop-2-en-1-one
• IUPAC Traditional name: (2E)-3-(dimethylamino)-1-[6-(trifluoromethyl)pyridin-3-yl]prop-2-en-1-one
• Synonyms: (E)-3-(Dimethylamino)-1-(6-(trifluoromethyl)-pyridin-3-yl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD12401613
• PubChem SID: 162027301
• PubChem CID: 45598098

CALCULATED PROPERTIES

• Acid pKa: 16.814201
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2709601
• LogD (pH = 7.4): 1.9026598
• Log P: 1.9212477
• Molar Refractivity: 58.2578 cm^3
• Polarizability: 20.767015 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false