8-bromo-5-chloro-2-(trifluoromethyl)-1,6-naphthyridine

• ChemBase ID: 61468
• Molecular Formular: C9H3BrClF3N2
• Molecular Mass: 311.4857296
• Monoisotopic Mass: 309.91202245
• SMILES: c1(ccc2c(n1)c(cnc2Cl)Br)C(F)(F)F
• Canonical SMILES: Brc1cnc(c2c1nc(cc2)C(F)(F)F)Cl
• InChI: InChI=1S/C9H3BrClF3N2/c10-5-3-15-8(11)4-1-2-6(9(12,13)14)16-7(4)5/h1-3H
• InChIKey: VMXJJEPJVHNBJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-bromo-5-chloro-2-(trifluoromethyl)-1,6-naphthyridine
• IUPAC Traditional name: 8-bromo-5-chloro-2-(trifluoromethyl)-1,6-naphthyridine
• Synonyms: 8-Bromo-5-chloro-2-(trifluoromethyl)-1,6-naphthyridine

Database IDs

• CAS Number: 890301-89-0
• MDL Number: MFCD08567942
• PubChem SID: 162027209
• PubChem CID: 11674006

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7699013
• LogD (pH = 7.4): 3.7699013
• Log P: 3.7699013
• Molar Refractivity: 56.913 cm^3
• Polarizability: 22.25195 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false