2-(3,3,3-trifluoropropyl)-1H-1,3-benzodiazole

• ChemBase ID: 99726
• Molecular Formular: C10H9F3N2
• Molecular Mass: 214.1870696
• Monoisotopic Mass: 214.07178296
• SMILES: [nH]1c2ccccc2nc1CCC(F)(F)F
• Canonical SMILES: FC(CCc1nc2c([nH]1)cccc2)(F)F
• InChI: InChI=1S/C10H9F3N2/c11-10(12,13)6-5-9-14-7-3-1-2-4-8(7)15-9/h1-4H,5-6H2,(H,14,15)
• InChIKey: CTQUSTCXWAUNOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,3,3-trifluoropropyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(3,3,3-trifluoropropyl)-1H-1,3-benzodiazole
• Synonyms: 2-(3,3,3-Trifluoroprop-1-yl)-1H-benzimidazole

Database IDs

• PubChem SID: 162105326
• PubChem CID: 45933770

CALCULATED PROPERTIES

• Acid pKa: 12.485304
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0753965
• LogD (pH = 7.4): 2.6970594
• Log P: 2.7178347
• Molar Refractivity: 49.4204 cm^3
• Polarizability: 19.283072 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant