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

• ChemBase ID: 815745
• Molecular Formular: C9H9F3N2
• Molecular Mass: 202.1763696
• Monoisotopic Mass: 202.07178296
• SMILES: c1c(nc2CCNCc2c1)C(F)(F)F
• Canonical SMILES: FC(c1ccc2c(n1)CCNC2)(F)F
• InChI: InChI=1S/C9H9F3N2/c10-9(11,12)8-2-1-6-5-13-4-3-7(6)14-8/h1-2,13H,3-5H2
• InChIKey: XTHCVKRDECVOHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 794461-84-0

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2947123
• LogD (pH = 7.4): 0.28990018
• Log P: 1.6473329
• Molar Refractivity: 45.4826 cm^3
• Polarizability: 16.837797 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%