N-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydroquinoline-3-carboxamide

• ChemBase ID: 322076
• Molecular Formular: C12H13F3N2O
• Molecular Mass: 258.2396296
• Monoisotopic Mass: 258.09799771
• SMILES: c1(C(=O)NCC(F)(F)F)cc2c(nc1)CCCC2
• Canonical SMILES: O=C(c1cnc2c(c1)CCCC2)NCC(F)(F)F
• InChI: InChI=1S/C12H13F3N2O/c13-12(14,15)7-17-11(18)9-5-8-3-1-2-4-10(8)16-6-9/h5-6H,1-4,7H2,(H,17,18)
• InChIKey: PPYPNJOIKTVAKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydroquinoline-3-carboxamide
• IUPAC Traditional name: N-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydroquinoline-3-carboxamide
• Synonyms: N-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydroquinoline-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.060869
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.067475
• LogD (pH = 7.4): 2.1105757
• Log P: 2.1111562
• Molar Refractivity: 60.3847 cm^3
• Polarizability: 21.83165 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.99
• LOG S: -3.64
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 3