3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carboxylic acid

• ChemBase ID: 262844
• Molecular Formular: C7H7F3O2
• Molecular Mass: 180.1244896
• Monoisotopic Mass: 180.03981412
• SMILES: C12(C(F)(F)F)CC(C1)(C2)C(=O)O
• Canonical SMILES: OC(=O)C12CC(C1)(C2)C(F)(F)F
• InChI: InChI=1S/C7H7F3O2/c8-7(9,10)6-1-5(2-6,3-6)4(11)12/h1-3H2,(H,11,12)
• InChIKey: CGISBZCYXGUFNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carboxylic acid
• IUPAC Traditional name: 3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carboxylic acid
• Synonyms: 3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carboxylic acid

Database IDs

• MDL Number: MFCD20544759
• PubChem SID: 164318754
• PubChem CID: 10631207

CALCULATED PROPERTIES

• Acid pKa: 3.6722383
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.22539209
• LogD (pH = 7.4): -1.7162133
• Log P: 1.6002322
• Molar Refractivity: 32.6979 cm^3
• Polarizability: 12.428389 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.717

Product Information

• Purity: 95%