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

• ChemBase ID: 116441
• Molecular Formular: C8H8FN5
• Molecular Mass: 193.1810232
• Monoisotopic Mass: 193.0763735
• SMILES: n1(c(nnn1)CN)c1ccc(cc1)F
• Canonical SMILES: NCc1nnnn1c1ccc(cc1)F
• InChI: InChI=1S/C8H8FN5/c9-6-1-3-7(4-2-6)14-8(5-10)11-12-13-14/h1-4H,5,10H2
• InChIKey: IYVSXDNCBCWDOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09743261
• PubChem SID: 162101770
• PubChem CID: 42281796

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7940446
• LogD (pH = 7.4): -0.1257304
• Log P: 0.352307
• Molar Refractivity: 51.0097 cm^3
• Polarizability: 18.71883 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.244

Product Information

• Purity: 95+%
• Salt Data: HCl