2-(2,2,3,3-tetrafluorocyclobutyl)acetic acid

• ChemBase ID: 232745
• Molecular Formular: C6H6F4O2
• Molecular Mass: 186.1042528
• Monoisotopic Mass: 186.03039231
• SMILES: C1(C(CC1CC(=O)O)(F)F)(F)F
• Canonical SMILES: OC(=O)CC1CC(C1(F)F)(F)F
• InChI: InChI=1S/C6H6F4O2/c7-5(8)2-3(1-4(11)12)6(5,9)10/h3H,1-2H2,(H,11,12)
• InChIKey: XOHACWHDPMKUDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,2,3,3-tetrafluorocyclobutyl)acetic acid
• IUPAC Traditional name: (2,2,3,3-tetrafluorocyclobutyl)acetic acid
• Synonyms: (2,2,3,3-tetrafluorocyclobutyl)acetic acid

Database IDs

• MDL Number: MFCD06255162
• PubChem SID: 164288655
• PubChem CID: 4983516

CALCULATED PROPERTIES

• Acid pKa: 3.6197643
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7514328
• LogD (pH = 7.4): -2.2111847
• Log P: 1.1248554
• Molar Refractivity: 29.7496 cm^3
• Polarizability: 11.366343 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.95

Product Information

• Purity: 95%