4-(trifluoromethyl)-1H-imidazol-2-amine

• ChemBase ID: 239230
• Molecular Formular: C4H4F3N3
• Molecular Mass: 151.0898696
• Monoisotopic Mass: 151.0357318
• SMILES: c1(nc([nH]c1)N)C(F)(F)F
• Canonical SMILES: FC(c1nc([nH]c1)N)(F)F
• InChI: InChI=1S/C4H4F3N3/c5-4(6,7)2-1-9-3(8)10-2/h1H,(H3,8,9,10)
• InChIKey: AEXXVFQSEUSKMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(trifluoromethyl)-1H-imidazol-2-amine
• IUPAC Traditional name: 4-(trifluoromethyl)-1H-imidazol-2-amine
• Synonyms: 4-(trifluoromethyl)-1H-imidazol-2-amine

Database IDs

• MDL Number: MFCD21645444
• PubChem SID: 164295140
• PubChem CID: 64111631

CALCULATED PROPERTIES

• Acid pKa: 12.11641
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.0691093
• LogD (pH = 7.4): 0.9022433
• Log P: 0.97379863
• Molar Refractivity: 28.7882 cm^3
• Polarizability: 9.846887 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 123°C
• Hydrophobicity(logP): 0.753

Product Information

• Purity: 95%