{1-[4-(trifluoromethoxy)phenyl]-1H-1,2,3,4-tetrazol-5-yl}methanamine

• ChemBase ID: 117011
• Molecular Formular: C9H8F3N5O
• Molecular Mass: 259.1879296
• Monoisotopic Mass: 259.06809456
• SMILES: n1(c(nnn1)CN)c1ccc(OC(F)(F)F)cc1
• Canonical SMILES: NCc1nnnn1c1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C9H8F3N5O/c10-9(11,12)18-7-3-1-6(2-4-7)17-8(5-13)14-15-16-17/h1-4H,5,13H2
• InChIKey: VUMWETUVPQUDAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162107168
• PubChem CID: 52903762

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.50563514
• LogD (pH = 7.4): 1.1626792
• Log P: 1.6407167
• Molar Refractivity: 53.8636 cm^3
• Polarizability: 21.006884 Å^3
• Polar Surface Area: 78.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.00176

Product Information

• Purity: 95%
• Salt Data: HCl