3-(trifluoromethyl)-5,6,7,8-tetrahydro-1,7-naphthyridine

• ChemBase ID: 800503
• Molecular Formular: C9H9F3N2
• Molecular Mass: 202.1763696
• Monoisotopic Mass: 202.07178296
• SMILES: c1(cnc2CNCCc2c1)C(F)(F)F
• Canonical SMILES: FC(c1cnc2c(c1)CCNC2)(F)F
• InChI: InChI=1S/C9H9F3N2/c10-9(11,12)7-3-6-1-2-13-5-8(6)14-4-7/h3-4,13H,1-2,5H2
• InChIKey: LJDFDFPWFDIEKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(trifluoromethyl)-5,6,7,8-tetrahydro-1,7-naphthyridine
• IUPAC Traditional name: 3-(trifluoromethyl)-5,6,7,8-tetrahydro-1,7-naphthyridine
• Synonyms: 3-(TRIFLUOROMETHYL)-5,6,7,8-TETRAHYDRO-1,7-NAPHTHYRIDINE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1088716
• LogD (pH = 7.4): 0.6233782
• Log P: 1.3131311
• Molar Refractivity: 45.9102 cm^3
• Polarizability: 16.834976 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%