4-(trifluoromethyl)bicyclo[2.2.2]octane-1-carboxylic acid

• ChemBase ID: 281940
• Molecular Formular: C10H13F3O2
• Molecular Mass: 222.2042296
• Monoisotopic Mass: 222.08676432
• SMILES: C(C12CCC(C(=O)O)(CC1)CC2)(F)(F)F
• Canonical SMILES: OC(=O)C12CCC(CC1)(CC2)C(F)(F)F
• InChI: InChI=1S/C10H13F3O2/c11-10(12,13)9-4-1-8(2-5-9,3-6-9)7(14)15/h1-6H2,(H,14,15)
• InChIKey: YQTHRFIEKUQOBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(trifluoromethyl)bicyclo[2.2.2]octane-1-carboxylic acid
• IUPAC Traditional name: 4-(trifluoromethyl)bicyclo[2.2.2]octane-1-carboxylic acid
• Synonyms: 4-(trifluoromethyl)bicyclo[2.2.2]octane-1-carboxylic acid

Database IDs

• MDL Number: MFCD16547762
• PubChem SID: 180667471
• PubChem CID: 47003599

CALCULATED PROPERTIES

• LogD (pH = 7.4): -0.10864554
• Log P: 2.9339383
• Molar Refractivity: 46.5009 cm^3
• Polarizability: 17.726667 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 4.186519
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6024861

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.944

Product Information

• Purity: 95%