2-fluoro-5-(1H-1,2,3,4-tetrazol-1-yl)aniline

• ChemBase ID: 122518
• Molecular Formular: C7H6FN5
• Molecular Mass: 179.1544432
• Monoisotopic Mass: 179.06072344
• SMILES: n1(nnnc1)c1cc(c(cc1)F)N
• Canonical SMILES: Fc1ccc(cc1N)n1cnnn1
• InChI: InChI=1S/C7H6FN5/c8-6-2-1-5(3-7(6)9)13-4-10-11-12-13/h1-4H,9H2
• InChIKey: SWUDDHHJYLWCJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-5-(1H-1,2,3,4-tetrazol-1-yl)aniline
• IUPAC Traditional name: 2-fluoro-5-(1,2,3,4-tetrazol-1-yl)aniline
• Synonyms: 2-fluoro-5-(1H-tetrazol-1-yl)aniline; 2-fluoro-5-(1H-1,2,3,4-tetrazol-1-yl)aniline

Database IDs

• CAS Number: 924871-22-7
• MDL Number: MFCD08848247
• PubChem SID: 162216871
• PubChem CID: 16394982

CALCULATED PROPERTIES

• Acid pKa: 18.738182
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3242309
• LogD (pH = 7.4): 0.32444343
• Log P: 0.32444614
• Molar Refractivity: 47.9097 cm^3
• Polarizability: 16.532518 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165°C
• Hydrophobicity(logP): 0.745

Product Information

• Purity: 95%