[1-(difluoromethyl)-1H-imidazol-2-yl]methanamine

• ChemBase ID: 252307
• Molecular Formular: C5H7F2N3
• Molecular Mass: 147.1259864
• Monoisotopic Mass: 147.06080368
• SMILES: n1(c(ncc1)CN)C(F)F
• Canonical SMILES: NCc1nccn1C(F)F
• InChI: InChI=1S/C5H7F2N3/c6-5(7)10-2-1-9-4(10)3-8/h1-2,5H,3,8H2
• InChIKey: RAGHSYAOFYWRGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13358357
• PubChem SID: 164308217
• PubChem CID: 43088454

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.221551
• LogD (pH = 7.4): -0.5448379
• Log P: 0.20414498
• Molar Refractivity: 31.7188 cm^3
• Polarizability: 11.963735 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.765

Product Information

• Purity: 95%