2-[1-(difluoromethyl)-1H-imidazol-2-yl]ethan-1-amine

• ChemBase ID: 268570
• Molecular Formular: C6H9F2N3
• Molecular Mass: 161.1525664
• Monoisotopic Mass: 161.07645374
• SMILES: n1(c(ncc1)CCN)C(F)F
• Canonical SMILES: NCCc1nccn1C(F)F
• InChI: InChI=1S/C6H9F2N3/c7-6(8)11-4-3-10-5(11)1-2-9/h3-4,6H,1-2,9H2
• InChIKey: FFZUAUFDTRLDDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(difluoromethyl)-1H-imidazol-2-yl]ethan-1-amine
• IUPAC Traditional name: 2-[1-(difluoromethyl)imidazol-2-yl]ethanamine
• Synonyms: 2-[1-(difluoromethyl)-1H-imidazol-2-yl]ethan-1-amine

Database IDs

• MDL Number: MFCD16622149
• PubChem SID: 164324480
• PubChem CID: 47003355

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.1078322
• LogD (pH = 7.4): -1.748855
• Log P: 0.44115773
• Molar Refractivity: 36.4182 cm^3
• Polarizability: 13.692583 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.656

Product Information

• Purity: 95%