(2,5-difluorophenyl)(1H-1,2,3,4-tetrazol-5-yl)methanamine hydrochloride

• ChemBase ID: 268743
• Molecular Formular: C8H8ClF2N5
• Molecular Mass: 247.6324264
• Monoisotopic Mass: 247.0436294
• SMILES: c1(nnn[nH]1)C(c1c(ccc(c1)F)F)N.Cl
• Canonical SMILES: Fc1ccc(c(c1)C(c1nnn[nH]1)N)F.Cl
• InChI: InChI=1S/C8H7F2N5.ClH/c9-4-1-2-6(10)5(3-4)7(11)8-12-14-15-13-8;/h1-3,7H,11H2,(H,12,13,14,15);1H
• InChIKey: PKCDQOOSQQIYDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,5-difluorophenyl)(1H-1,2,3,4-tetrazol-5-yl)methanamine hydrochloride
• IUPAC Traditional name: (2,5-difluorophenyl)(1H-1,2,3,4-tetrazol-5-yl)methanamine hydrochloride
• Synonyms: (2,5-difluorophenyl)(1H-1,2,3,4-tetrazol-5-yl)methanamine hydrochloride

Database IDs

• MDL Number: MFCD16622197
• PubChem SID: 164324653
• PubChem CID: 47003408

CALCULATED PROPERTIES

• Acid pKa: 2.9652069
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8944812
• LogD (pH = 7.4): -0.91178685
• Log P: -0.8968952
• Molar Refractivity: 50.9097 cm^3
• Polarizability: 17.888918 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.123

Product Information

• Purity: 95%