5-tert-butyl-1-[(2-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase ID: 279080
• Molecular Formular: C14H16FN3O2
• Molecular Mass: 277.2941432
• Monoisotopic Mass: 277.12265499
• SMILES: c1(c(n(nn1)Cc1c(F)cccc1)C(C)(C)C)C(=O)O
• Canonical SMILES: Fc1ccccc1Cn1nnc(c1C(C)(C)C)C(=O)O
• InChI: InChI=1S/C14H16FN3O2/c1-14(2,3)12-11(13(19)20)16-17-18(12)8-9-6-4-5-7-10(9)15/h4-7H,8H2,1-3H3,(H,19,20)
• InChIKey: LKYOVVGRPSFKMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-tert-butyl-1-[(2-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC Traditional name: 5-tert-butyl-1-[(2-fluorophenyl)methyl]-1,2,3-triazole-4-carboxylic acid
• Synonyms: 5-tert-butyl-1-[(2-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD19269628
• PubChem SID: 164334990
• PubChem CID: 54595128

CALCULATED PROPERTIES

• Acid pKa: 2.8392982
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.788696
• LogD (pH = 7.4): -0.09500271
• Log P: 3.3958957
• Molar Refractivity: 83.575 cm^3
• Polarizability: 26.975595 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.787

Product Information

• Purity: 95%