methyl 2-(trifluoromethyl)-4,5-dihydro-1H-imidazole-4-carboxylate

• ChemBase ID: 240880
• Molecular Formular: C6H7F3N2O2
• Molecular Mass: 196.1271896
• Monoisotopic Mass: 196.04596213
• SMILES: N1=C(C(F)(F)F)NCC1C(=O)OC
• Canonical SMILES: COC(=O)C1CNC(=N1)C(F)(F)F
• InChI: InChI=1S/C6H7F3N2O2/c1-13-4(12)3-2-10-5(11-3)6(7,8)9/h3H,2H2,1H3,(H,10,11)
• InChIKey: PTUIMTZXWBUAOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(trifluoromethyl)-4,5-dihydro-1H-imidazole-4-carboxylate
• IUPAC Traditional name: methyl 2-(trifluoromethyl)-4,5-dihydro-1H-imidazole-4-carboxylate
• Synonyms: methyl 2-(trifluoromethyl)-4,5-dihydro-1H-imidazole-4-carboxylate

Database IDs

• MDL Number: MFCD22578448
• PubChem SID: 164296790
• PubChem CID: 71756649

CALCULATED PROPERTIES

• LogD (pH = 7.4): 0.33746266
• Log P: 0.33746266
• Molar Refractivity: 35.9566 cm^3
• Polarizability: 13.498658 Å^3
• Polar Surface Area: 50.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 19.182266
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.33746266

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.498

Product Information

• Purity: 95%