2-[5-(trifluoromethyl)-1H-1,3-benzodiazol-2-yl]ethan-1-amine

• ChemBase ID: 803454
• Molecular Formular: C10H10F3N3
• Molecular Mass: 229.2017096
• Monoisotopic Mass: 229.082682
• SMILES: C(Cc1[nH]c2c(n1)cc(cc2)C(F)(F)F)N
• Canonical SMILES: NCCc1nc2c([nH]1)ccc(c2)C(F)(F)F
• InChI: InChI=1S/C10H10F3N3/c11-10(12,13)6-1-2-7-8(5-6)16-9(15-7)3-4-14/h1-2,5H,3-4,14H2,(H,15,16)
• InChIKey: RHGJMUALZRVXCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(trifluoromethyl)-1H-1,3-benzodiazol-2-yl]ethan-1-amine
• IUPAC Traditional name: 2-[5-(trifluoromethyl)-1H-1,3-benzodiazol-2-yl]ethanamine
• Synonyms: 2-[5-(TRIFLUOROMETHYL)-1H-BENZIMIDAZOL-2-YL]ETHANAMINE

CALCULATED PROPERTIES

• Acid pKa: 12.354853
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.6496253
• LogD (pH = 7.4): -0.6297494
• Log P: 1.5733001
• Molar Refractivity: 53.442 cm^3
• Polarizability: 20.795572 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%