5-(5-cyclopropyl-1H-1,2,3,4-tetrazol-1-yl)-2-fluoroaniline

• ChemBase ID: 278451
• Molecular Formular: C10H10FN5
• Molecular Mass: 219.2183032
• Monoisotopic Mass: 219.09202357
• SMILES: n1(c(nnn1)C1CC1)c1cc(c(cc1)F)N
• Canonical SMILES: Fc1ccc(cc1N)n1nnnc1C1CC1
• InChI: InChI=1S/C10H10FN5/c11-8-4-3-7(5-9(8)12)16-10(6-1-2-6)13-14-15-16/h3-6H,1-2,12H2
• InChIKey: YUWTUZFIZOUQSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(5-cyclopropyl-1H-1,2,3,4-tetrazol-1-yl)-2-fluoroaniline
• IUPAC Traditional name: 5-(5-cyclopropyl-1,2,3,4-tetrazol-1-yl)-2-fluoroaniline
• Synonyms: 5-(5-cyclopropyl-1H-1,2,3,4-tetrazol-1-yl)-2-fluoroaniline

Database IDs

• MDL Number: MFCD16676667
• PubChem SID: 164334361
• PubChem CID: 53626258

CALCULATED PROPERTIES

• Acid pKa: 18.7333
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2270457
• LogD (pH = 7.4): 1.2273037
• Log P: 1.2273071
• Molar Refractivity: 59.7496 cm^3
• Polarizability: 21.222925 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112 - 114°C
• Hydrophobicity(logP): 1.261

Product Information

• Purity: 95%