4-(trifluoromethyl)-1,4,5,6-tetrahydropyridine-3-carboxamide

• ChemBase ID: 97571
• Molecular Formular: C7H9F3N2O
• Molecular Mass: 194.1543696
• Monoisotopic Mass: 194.06669758
• SMILES: N1C=C(C(=O)N)C(CC1)C(F)(F)F
• Canonical SMILES: NC(=O)C1=CNCCC1C(F)(F)F
• InChI: InChI=1S/C7H9F3N2O/c8-7(9,10)5-1-2-12-3-4(5)6(11)13/h3,5,12H,1-2H2,(H2,11,13)
• InChIKey: RHDMRIZGZOMHBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(trifluoromethyl)-1,4,5,6-tetrahydropyridine-3-carboxamide
• IUPAC Traditional name: 4-(trifluoromethyl)-1,4,5,6-tetrahydropyridine-3-carboxamide
• Synonyms: 1,4,5,6-Tetrahydro-4-(trifluoromethyl)nicotinamide; 1,2,3,4-Tetrahydro-4-(trifluoromethyl)pyridine-5-carboxamide 97%; 4-(trifluoromethyl)-1,4,5,6-tetrahydropyridine-3-carboxamide

Database IDs

• CAS Number: 175204-83-8
• MDL Number: MFCD00174310
• PubChem SID: 162084171
• PubChem CID: 2776815

CALCULATED PROPERTIES

• Acid pKa: -0.9153829
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.2760603
• LogD (pH = 7.4): -2.4032178
• Log P: -2.1074038
• Molar Refractivity: 40.1564 cm^3
• Polarizability: 14.582006 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%