3-(trifluoromethyl)-1,8-naphthyridine

• ChemBase ID: 54518
• Molecular Formular: C9H5F3N2
• Molecular Mass: 198.1446096
• Monoisotopic Mass: 198.04048283
• SMILES: c1(cnc2c(c1)cccn2)C(F)(F)F
• Canonical SMILES: FC(c1cnc2c(c1)cccn2)(F)F
• InChI: InChI=1S/C9H5F3N2/c10-9(11,12)7-4-6-2-1-3-13-8(6)14-5-7/h1-5H
• InChIKey: CBAVWUUTLLHPHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(trifluoromethyl)-1,8-naphthyridine
• IUPAC Traditional name: 3-(trifluoromethyl)-1,8-naphthyridine
• Synonyms: 3-(Trifluoromethyl)-1,8-naphthyridine; 3-(Trifluoromethyl)-1,8-naphthyridine

Database IDs

• MDL Number: MFCD18374125
• PubChem SID: 162059281
• PubChem CID: 50989367

CALCULATED PROPERTIES

• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1160755
• LogD (pH = 7.4): 2.116081
• Log P: 2.116081
• Molar Refractivity: 45.3689 cm^3
• Polarizability: 16.490492 Å^3
• Polar Surface Area: 25.78 Å^2

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H5F3N2

DETAILS

Sigma Aldrich - ADE000878

Other Notes
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