2,2,2-trifluoroethyl N-[6-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]carbamate

• ChemBase ID: 275119
• Molecular Formular: C15H11F3N4O2
• Molecular Mass: 336.2686496
• Monoisotopic Mass: 336.08341027
• SMILES: n1(cnc2c1cccc2)c1ncc(NC(=O)OCC(F)(F)F)cc1
• Canonical SMILES: O=C(Nc1ccc(nc1)n1cnc2c1cccc2)OCC(F)(F)F
• InChI: InChI=1S/C15H11F3N4O2/c16-15(17,18)8-24-14(23)21-10-5-6-13(19-7-10)22-9-20-11-3-1-2-4-12(11)22/h1-7,9H,8H2,(H,21,23)
• InChIKey: JBPROFFUOCJUDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-[6-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-[6-(1,3-benzodiazol-1-yl)pyridin-3-yl]carbamate
• Synonyms: 2,2,2-trifluoroethyl N-[6-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]carbamate

Database IDs

• MDL Number: MFCD20233446
• PubChem SID: 164331029
• PubChem CID: 54593526

CALCULATED PROPERTIES

• Acid pKa: 12.815356
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.921919
• LogD (pH = 7.4): 3.0648758
• Log P: 3.0671
• Molar Refractivity: 90.0554 cm^3
• Polarizability: 30.04608 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Hydrophobicity(logP): 3.247

Product Information

• Purity: 95%