5-(piperazin-1-yl)-2-(trifluoromethyl)-1,6-naphthyridine

• ChemBase ID: 61495
• Molecular Formular: C13H13F3N4
• Molecular Mass: 282.2643296
• Monoisotopic Mass: 282.1092311
• SMILES: c1(ccc2c(n1)ccnc2N1CCNCC1)C(F)(F)F
• Canonical SMILES: FC(c1ccc2c(n1)ccnc2N1CCNCC1)(F)F
• InChI: InChI=1S/C13H13F3N4/c14-13(15,16)11-2-1-9-10(19-11)3-4-18-12(9)20-7-5-17-6-8-20/h1-4,17H,5-8H2
• InChIKey: MIBMFJKAPFQBRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(piperazin-1-yl)-2-(trifluoromethyl)-1,6-naphthyridine
• IUPAC Traditional name: 5-(piperazin-1-yl)-2-(trifluoromethyl)-1,6-naphthyridine
• Synonyms: 5-Piperazin-1-yl-2-(trifluoromethyl)-1,6-naphthyridine

Database IDs

• CAS Number: 890302-17-7
• MDL Number: MFCD08565762
• PubChem SID: 162027236
• PubChem CID: 11514685

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6116269
• LogD (pH = 7.4): 0.97403353
• Log P: 2.3435
• Molar Refractivity: 68.9216 cm^3
• Polarizability: 26.358278 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false