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

• ChemBase ID: 117014
• Molecular Formular: C8H7ClFN5
• Molecular Mass: 227.6260832
• Monoisotopic Mass: 227.03740115
• SMILES: n1(c(nnn1)CN)c1cc(c(cc1)F)Cl
• Canonical SMILES: NCc1nnnn1c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C8H7ClFN5/c9-6-3-5(1-2-7(6)10)15-8(4-11)12-13-14-15/h1-3H,4,11H2
• InChIKey: XOBDKGQHVUDVBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162107140
• PubChem CID: 52373972

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1899681
• LogD (pH = 7.4): 0.47833887
• Log P: 0.95635164
• Molar Refractivity: 55.8145 cm^3
• Polarizability: 20.68515 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.383

Product Information

• Purity: 95%
• Salt Data: HCl