[1-(2,2,2-trifluoroethyl)-1H-imidazol-2-yl]methanamine

• ChemBase ID: 269593
• Molecular Formular: C6H8F3N3
• Molecular Mass: 179.1430296
• Monoisotopic Mass: 179.06703193
• SMILES: n1(c(ncc1)CN)CC(F)(F)F
• Canonical SMILES: NCc1nccn1CC(F)(F)F
• InChI: InChI=1S/C6H8F3N3/c7-6(8,9)4-12-2-1-11-5(12)3-10/h1-2H,3-4,10H2
• InChIKey: SVVDFHVLTVRQGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09908507
• PubChem SID: 164325503
• PubChem CID: 50989753

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.2037556
• LogD (pH = 7.4): -0.55264556
• Log P: 0.23248298
• Molar Refractivity: 37.16 cm^3
• Polarizability: 13.614155 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.768

Product Information

• Purity: 95%