2-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-1,3-benzodiazole

• ChemBase ID: 244463
• Molecular Formular: C8H9F3N2
• Molecular Mass: 190.1656696
• Monoisotopic Mass: 190.07178296
• SMILES: c1(nc2c([nH]1)CCCC2)C(F)(F)F
• Canonical SMILES: FC(c1nc2c([nH]1)CCCC2)(F)F
• InChI: InChI=1S/C8H9F3N2/c9-8(10,11)7-12-5-3-1-2-4-6(5)13-7/h1-4H2,(H,12,13)
• InChIKey: GMLNXWJCFLUBQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-1,3-benzodiazole
• Synonyms: 2-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-1,3-benzodiazole

Database IDs

• MDL Number: MFCD22628536
• PubChem SID: 164300373
• PubChem CID: 71695304

CALCULATED PROPERTIES

• Acid pKa: 11.764776
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1779904
• LogD (pH = 7.4): 2.2001262
• Log P: 2.200433
• Molar Refractivity: 41.5536 cm^3
• Polarizability: 14.919248 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): 2.147

Product Information

• Purity: 95%