N-(2,2,2-trifluoroethyl)-1H-imidazole-1-carboxamide

• ChemBase ID: 280981
• Molecular Formular: C6H6F3N3O
• Molecular Mass: 193.1265496
• Monoisotopic Mass: 193.04629649
• SMILES: n1(C(=O)NCC(F)(F)F)cncc1
• Canonical SMILES: O=C(n1cncc1)NCC(F)(F)F
• InChI: InChI=1S/C6H6F3N3O/c7-6(8,9)3-11-5(13)12-2-1-10-4-12/h1-2,4H,3H2,(H,11,13)
• InChIKey: IPENWKDFQGPYQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,2,2-trifluoroethyl)-1H-imidazole-1-carboxamide
• IUPAC Traditional name: N-(2,2,2-trifluoroethyl)imidazole-1-carboxamide
• Synonyms: N-(2,2,2-trifluoroethyl)-1H-imidazole-1-carboxamide

Database IDs

• MDL Number: MFCD11099723
• PubChem SID: 180666512
• PubChem CID: 39871269

CALCULATED PROPERTIES

• Acid pKa: 15.19672
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.019233847
• LogD (pH = 7.4): 0.019804383
• Log P: 0.019811671
• Molar Refractivity: 37.3066 cm^3
• Polarizability: 13.571829 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.25

Product Information

• Purity: 95%