N-(1H-1,2,3-benzotriazol-1-ylmethyl)-4-fluoroaniline

• ChemBase ID: 71562
• Molecular Formular: C13H11FN4
• Molecular Mass: 242.2516432
• Monoisotopic Mass: 242.09677459
• SMILES: c1cccc2c1nnn2CNc1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)NCn1nnc2c1cccc2
• InChI: InChI=1S/C13H11FN4/c14-10-5-7-11(8-6-10)15-9-18-13-4-2-1-3-12(13)16-17-18/h1-8,15H,9H2
• InChIKey: RSTJSEXNEQUVLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-1,2,3-benzotriazol-1-ylmethyl)-4-fluoroaniline
• IUPAC Traditional name: N-(1,2,3-benzotriazol-1-ylmethyl)-4-fluoroaniline
• Synonyms: N-(1H-1,2,3-Benzotriazol-1-ylmethyl)-4-fluoroaniline

Database IDs

• PubChem SID: 162103717
• PubChem CID: 805385

CALCULATED PROPERTIES

• Acid pKa: 15.896511
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9521685
• LogD (pH = 7.4): 2.952259
• Log P: 2.95226
• Molar Refractivity: 78.5828 cm^3
• Polarizability: 25.991564 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT