6-(trifluoromethyl)-1,2,3,4-tetrahydro-2,7-naphthyridine

• ChemBase ID: 814178
• Molecular Formular: C9H9F3N2
• Molecular Mass: 202.1763696
• Monoisotopic Mass: 202.07178296
• SMILES: C1NCc2cnc(cc2C1)C(F)(F)F
• Canonical SMILES: FC(c1ncc2c(c1)CCNC2)(F)F
• InChI: InChI=1S/C9H9F3N2/c10-9(11,12)8-3-6-1-2-13-4-7(6)5-14-8/h3,5,13H,1-2,4H2
• InChIKey: AXPCBXWGYURECE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(trifluoromethyl)-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC Traditional name: 3-(trifluoromethyl)-5,6,7,8-tetrahydro-2,7-naphthyridine
• Synonyms: 6-(trifluoromethyl)-1,2,3,4-tetrahydro-2,7-naphthyridine

Database IDs

• CAS Number: 1196155-32-4

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3442404
• LogD (pH = 7.4): 0.22181496
• Log P: 1.6175095
• Molar Refractivity: 46.0604 cm^3
• Polarizability: 16.836073 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%