2,2,2-trifluoroethyl N-[1-(1H-imidazol-1-yl)propan-2-yl]carbamate

• ChemBase ID: 264602
• Molecular Formular: C9H12F3N3O2
• Molecular Mass: 251.2056896
• Monoisotopic Mass: 251.0881613
• SMILES: C(COC(=O)NC(Cn1cncc1)C)(F)(F)F
• Canonical SMILES: CC(Cn1cncc1)NC(=O)OCC(F)(F)F
• InChI: InChI=1S/C9H12F3N3O2/c1-7(4-15-3-2-13-6-15)14-8(16)17-5-9(10,11)12/h2-3,6-7H,4-5H2,1H3,(H,14,16)
• InChIKey: VFEGCPQEKMGYQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-[1-(1H-imidazol-1-yl)propan-2-yl]carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-[1-(imidazol-1-yl)propan-2-yl]carbamate
• Synonyms: 2,2,2-trifluoroethyl N-[1-(1H-imidazol-1-yl)propan-2-yl]carbamate

Database IDs

• MDL Number: MFCD16039986
• PubChem SID: 164320512
• PubChem CID: 47002239

CALCULATED PROPERTIES

• Acid pKa: 11.435432
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5598036
• LogD (pH = 7.4): 1.0241268
• Log P: 1.091277
• Molar Refractivity: 52.7956 cm^3
• Polarizability: 19.701576 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.899

Product Information

• Purity: 95%