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

• ChemBase ID: 269594
• Molecular Formular: C7H10F3N3
• Molecular Mass: 193.1696096
• Monoisotopic Mass: 193.082682
• SMILES: n1(c(ncc1)CCN)CC(F)(F)F
• Canonical SMILES: NCCc1nccn1CC(F)(F)F
• InChI: InChI=1S/C7H10F3N3/c8-7(9,10)5-13-4-3-12-6(13)1-2-11/h3-4H,1-2,5,11H2
• InChIKey: ZPHQWFBNXCXWHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16751067
• PubChem SID: 164325504
• PubChem CID: 50989764

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.2871575
• LogD (pH = 7.4): -1.7729368
• Log P: 0.4694957
• Molar Refractivity: 41.8594 cm^3
• Polarizability: 15.328125 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.659

Product Information

• Purity: 95%