3,3,3-trifluoro-2-(oxan-2-ylmethyl)propanoic acid

• ChemBase ID: 97495
• Molecular Formular: C9H13F3O3
• Molecular Mass: 226.1929296
• Monoisotopic Mass: 226.08167894
• SMILES: O1CCCCC1CC(C(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)C(C(F)(F)F)CC1CCCCO1
• InChI: InChI=1S/C9H13F3O3/c10-9(11,12)7(8(13)14)5-6-3-1-2-4-15-6/h6-7H,1-5H2,(H,13,14)
• InChIKey: NNERFLUWPQXZJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,3-trifluoro-2-(oxan-2-ylmethyl)propanoic acid
• IUPAC Traditional name: 3,3,3-trifluoro-2-(oxan-2-ylmethyl)propanoic acid
• Synonyms: 3,3,3-Trifluoro-2-(tetrahydro-2H-pyran-2-ylmethyl)propanoic acid

Database IDs

• MDL Number: MFCD08458101
• PubChem SID: 162084102
• PubChem CID: 44717487

CALCULATED PROPERTIES

• Acid pKa: 4.0421004
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.47664878
• LogD (pH = 7.4): -1.1886016
• Log P: 1.9457532
• Molar Refractivity: 45.8707 cm^3
• Polarizability: 17.420143 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant