4,4,5,5,5-pentafluoro-3-hydroxy-3-(1-methyl-1H-1,2,4-triazol-5-yl)pentanoic acid

• ChemBase ID: 243895
• Molecular Formular: C8H8F5N3O3
• Molecular Mass: 289.159436
• Monoisotopic Mass: 289.04858223
• SMILES: C(C(C(F)(F)F)(F)F)(c1ncnn1C)(CC(=O)O)O
• Canonical SMILES: OC(=O)CC(C(C(F)(F)F)(F)F)(c1ncnn1C)O
• InChI: InChI=1S/C8H8F5N3O3/c1-16-5(14-3-15-16)6(19,2-4(17)18)7(9,10)8(11,12)13/h3,19H,2H2,1H3,(H,17,18)
• InChIKey: MTXWIRHLJKYRQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5,5-pentafluoro-3-hydroxy-3-(1-methyl-1H-1,2,4-triazol-5-yl)pentanoic acid
• IUPAC Traditional name: 4,4,5,5,5-pentafluoro-3-hydroxy-3-(2-methyl-1,2,4-triazol-3-yl)pentanoic acid
• Synonyms: 4,4,5,5,5-pentafluoro-3-hydroxy-3-(1-methyl-1H-1,2,4-triazol-5-yl)pentanoic acid

Database IDs

• MDL Number: MFCD22628403
• PubChem SID: 164299805
• PubChem CID: 71757373

CALCULATED PROPERTIES

• Acid pKa: 3.3706114
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4394755
• LogD (pH = 7.4): -2.732162
• Log P: 0.6790521
• Molar Refractivity: 60.8905 cm^3
• Polarizability: 18.260406 Å^3
• Polar Surface Area: 88.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.584

Product Information

• Purity: 95%