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

• ChemBase ID: 117012
• Molecular Formular: C9H10FN5
• Molecular Mass: 207.2076032
• Monoisotopic Mass: 207.09202357
• SMILES: n1(c(nnn1)CN)c1cc(c(cc1)C)F
• Canonical SMILES: NCc1nnnn1c1ccc(c(c1)F)C
• InChI: InChI=1S/C9H10FN5/c1-6-2-3-7(4-8(6)10)15-9(5-11)12-13-14-15/h2-4H,5,11H2,1H3
• InChIKey: AHNUNUCDDKNOJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162107094
• PubChem CID: 52373954

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2805618
• LogD (pH = 7.4): 0.38773832
• Log P: 0.8657284
• Molar Refractivity: 56.0509 cm^3
• Polarizability: 20.4768 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.089

Product Information

• Purity: 95%
• Salt Data: HCl