methyl({[1-(2,2,2-trifluoroethyl)-1H-imidazol-2-yl]methyl})amine

• ChemBase ID: 269153
• Molecular Formular: C7H10F3N3
• Molecular Mass: 193.1696096
• Monoisotopic Mass: 193.082682
• SMILES: n1(c(ncc1)CNC)CC(F)(F)F
• Canonical SMILES: CNCc1nccn1CC(F)(F)F
• InChI: InChI=1S/C7H10F3N3/c1-11-4-6-12-2-3-13(6)5-7(8,9)10/h2-3,11H,4-5H2,1H3
• InChIKey: DQNBASDQZGWYSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[1-(2,2,2-trifluoroethyl)-1H-imidazol-2-yl]methyl})amine
• IUPAC Traditional name: methyl({[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl})amine
• Synonyms: methyl({[1-(2,2,2-trifluoroethyl)-1H-imidazol-2-yl]methyl})amine

Database IDs

• MDL Number: MFCD16817507
• PubChem SID: 164325063
• PubChem CID: 50989063

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.634351
• LogD (pH = 7.4): 0.022260454
• Log P: 0.6650634
• Molar Refractivity: 41.9346 cm^3
• Polarizability: 15.39361 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.352

Product Information

• Purity: 95%