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

• ChemBase ID: 813781
• Molecular Formular: C9H9F3N2O
• Molecular Mass: 218.1757696
• Monoisotopic Mass: 218.06669758
• SMILES: c1(cnc2CCNCc2c1)OC(F)(F)F
• Canonical SMILES: FC(Oc1cnc2c(c1)CNCC2)(F)F
• InChI: InChI=1S/C9H9F3N2O/c10-9(11,12)15-7-3-6-4-13-2-1-8(6)14-5-7/h3,5,13H,1-2,4H2
• InChIKey: QDAFWNIVIJKEAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 625099-23-2

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.073688
• LogD (pH = 7.4): 0.5536356
• Log P: 1.8147458
• Molar Refractivity: 42.9512 cm^3
• Polarizability: 17.622543 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%