3,3,3-trifluoro-2-[(2,4,6-trimethylphenyl)methyl]propanoic acid

• ChemBase ID: 243521
• Molecular Formular: C13H15F3O2
• Molecular Mass: 260.2522096
• Monoisotopic Mass: 260.10241438
• SMILES: C(C(F)(F)F)(Cc1c(cc(cc1C)C)C)C(=O)O
• Canonical SMILES: OC(=O)C(C(F)(F)F)Cc1c(C)cc(cc1C)C
• InChI: InChI=1S/C13H15F3O2/c1-7-4-8(2)10(9(3)5-7)6-11(12(17)18)13(14,15)16/h4-5,11H,6H2,1-3H3,(H,17,18)
• InChIKey: VQOXLVKBGAJOGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,3-trifluoro-2-[(2,4,6-trimethylphenyl)methyl]propanoic acid
• IUPAC Traditional name: 3,3,3-trifluoro-2-[(2,4,6-trimethylphenyl)methyl]propanoic acid
• Synonyms: 3,3,3-trifluoro-2-[(2,4,6-trimethylphenyl)methyl]propanoic acid

Database IDs

• MDL Number: MFCD22578687
• PubChem SID: 164299431
• PubChem CID: 46187771

CALCULATED PROPERTIES

• Acid pKa: 4.490139
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4541862
• LogD (pH = 7.4): 1.6864034
• Log P: 4.50324
• Molar Refractivity: 62.5972 cm^3
• Polarizability: 22.825638 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.373

Product Information

• Purity: 95%