2,2-difluoro-2-(1-hydroxycyclobutyl)acetic acid

• ChemBase ID: 242126
• Molecular Formular: C6H8F2O3
• Molecular Mass: 166.1227264
• Monoisotopic Mass: 166.04415056
• SMILES: C(C(=O)O)(C1(O)CCC1)(F)F
• Canonical SMILES: OC(=O)C(C1(O)CCC1)(F)F
• InChI: InChI=1S/C6H8F2O3/c7-6(8,4(9)10)5(11)2-1-3-5/h11H,1-3H2,(H,9,10)
• InChIKey: OTAIIWWWPNARPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-difluoro-2-(1-hydroxycyclobutyl)acetic acid
• IUPAC Traditional name: difluoro(1-hydroxycyclobutyl)acetic acid
• Synonyms: 2,2-difluoro-2-(1-hydroxycyclobutyl)acetic acid

Database IDs

• MDL Number: MFCD16749774
• PubChem SID: 164298036
• PubChem CID: 62397463

CALCULATED PROPERTIES

• Acid pKa: 2.8159509
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.828666
• LogD (pH = 7.4): -2.6944487
• Log P: 0.7983293
• Molar Refractivity: 30.8659 cm^3
• Polarizability: 12.093114 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.152

Product Information

• Purity: 95%