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

• ChemBase ID: 803112
• Molecular Formular: C9H9F3N2
• Molecular Mass: 202.1763696
• Monoisotopic Mass: 202.07178296
• SMILES: c1(cnc2CCNCc2c1)C(F)(F)F
• Canonical SMILES: FC(c1cnc2c(c1)CNCC2)(F)F
• InChI: InChI=1S/C9H9F3N2/c10-9(11,12)7-3-6-4-13-2-1-8(6)14-5-7/h3,5,13H,1-2,4H2
• InChIKey: YVKYZZSGAOUFGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 624734-27-6

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6422161
• LogD (pH = 7.4): -0.026047176
• Log P: 1.2614826
• Molar Refractivity: 45.8546 cm^3
• Polarizability: 16.834597 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%