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

• ChemBase ID: 61467
• Molecular Formular: C9H4ClF3N2
• Molecular Mass: 232.5896696
• Monoisotopic Mass: 232.00151048
• SMILES: c1(ccc2c(n1)ccnc2Cl)C(F)(F)F
• Canonical SMILES: Clc1nccc2c1ccc(n2)C(F)(F)F
• InChI: InChI=1S/C9H4ClF3N2/c10-8-5-1-2-7(9(11,12)13)15-6(5)3-4-14-8/h1-4H
• InChIKey: YLBIPYOXHRQCQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 890301-88-9
• MDL Number: MFCD08567941
• PubChem SID: 162027208
• PubChem CID: 11687290

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0011454
• LogD (pH = 7.4): 3.0011487
• Log P: 3.0011487
• Molar Refractivity: 49.2902 cm^3
• Polarizability: 19.139198 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