[1-(2,3,4-trifluorophenyl)-1H-1,2,3,4-tetrazol-5-yl]methanamine

• ChemBase ID: 117015
• Molecular Formular: C8H6F3N5
• Molecular Mass: 229.1619496
• Monoisotopic Mass: 229.05752988
• SMILES: n1(c2c(c(c(cc2)F)F)F)c(nnn1)CN
• Canonical SMILES: NCc1nnnn1c1ccc(c(c1F)F)F
• InChI: InChI=1S/C8H6F3N5/c9-4-1-2-5(8(11)7(4)10)16-6(3-12)13-14-15-16/h1-2H,3,12H2
• InChIKey: ZSGSKYZLAHYZBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(2,3,4-trifluorophenyl)-1H-1,2,3,4-tetrazol-5-yl]methanamine
• IUPAC Traditional name: [1-(2,3,4-trifluorophenyl)-1,2,3,4-tetrazol-5-yl]methanamine
• Synonyms: {[1-(2,3,4-trifluorophenyl)-1H-tetrazol-5-yl]methyl}amine hydrocloride

Database IDs

• PubChem SID: 162107095
• PubChem CID: 52373970

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5066661
• LogD (pH = 7.4): 0.16119274
• Log P: 0.63771087
• Molar Refractivity: 51.4425 cm^3
• Polarizability: 18.3482 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.056

Product Information

• Purity: 95%
• Salt Data: HCl