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

• ChemBase ID: 802804
• Molecular Formular: C9H9F3N2
• Molecular Mass: 202.1763696
• Monoisotopic Mass: 202.07178296
• SMILES: c1c(nc2CNCCc2c1)C(F)(F)F
• Canonical SMILES: FC(c1ccc2c(n1)CNCC2)(F)F
• InChI: InChI=1S/C9H9F3N2/c10-9(11,12)8-2-1-6-3-4-13-5-7(6)14-8/h1-2,13H,3-5H2
• InChIKey: KXEOITUVISETBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trifluoromethyl)-5,6,7,8-tetrahydro-1,7-naphthyridine
• IUPAC Traditional name: 2-(trifluoromethyl)-5,6,7,8-tetrahydro-1,7-naphthyridine
• Synonyms: 2-TRIFLUOROMETHYL-5,6,7,8-TETRAHYDRO-[1,7]NAPHTHYRIDINE

Database IDs

• CAS Number: 741737-13-3

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.72797364
• LogD (pH = 7.4): 1.004649
• Log P: 1.6989814
• Molar Refractivity: 45.5382 cm^3
• Polarizability: 16.83804 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%