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

• ChemBase ID: 308007
• Molecular Formular: C7H6FN5
• Molecular Mass: 179.1544432
• Monoisotopic Mass: 179.06072344
• SMILES: n1(nnnc1)c1cc(N)ccc1F
• Canonical SMILES: Nc1ccc(c(c1)n1cnnn1)F
• InChI: InChI=1S/C7H6FN5/c8-6-2-1-5(9)3-7(6)13-4-10-11-12-13/h1-4H,9H2
• InChIKey: XPSODQMGPYLMFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 924871-65-8
• MDL Number: MFCD09028392

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3179806
• LogD (pH = 7.4): 0.32436413
• Log P: 0.32444614
• Molar Refractivity: 47.9097 cm^3
• Polarizability: 16.538544 Å^3
• Polar Surface Area: 69.62 Å^2