2,2-difluoro-2-{5-oxahexacyclo[5.4.1.0^{2,6}.0^{3,10}.0^{4,8}.0^{9,12}]dodecan-4-yl}acetic acid

• ChemBase ID: 12459
• Molecular Formular: C13H12F2O3
• Molecular Mass: 254.2293864
• Monoisotopic Mass: 254.07545068
• SMILES: C12C3C4C5C1C1C2C(C4C1C5)(O3)C(C(=O)O)(F)F
• Canonical SMILES: OC(=O)C(C12OC3C4C1C1C5C2C3C5C4C1)(F)F
• InChI: InChI=1S/C13H12F2O3/c14-13(15,11(16)17)12-8-3-1-2-4-5(3)9(12)7(4)10(18-12)6(2)8/h2-10H,1H2,(H,16,17)
• InChIKey: HTTSLVFOIBKDFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-difluoro-2-{5-oxahexacyclo[5.4.1.0^{2,6}.0^{3,10}.0^{4,8}.0^{9,12}]dodecan-4-yl}acetic acid
• IUPAC Traditional name: difluoro(5-oxahexacyclo[5.4.1.0^{2,6}.0^{3,10}.0^{4,8}.0^{9,12}]dodecan-4-yl)acetic acid
• Synonyms: 2,2-Difluoro-2-(5-oxahexacyclo-dodec-4-yl)acetic acid

Database IDs

• CAS Number: 253607-91-9
• MDL Number: MFCD07369081
• PubChem SID: 160975766
• PubChem CID: 2802166

CALCULATED PROPERTIES

• Acid pKa: 3.0722408
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5144982
• LogD (pH = 7.4): -2.5835521
• Log P: 0.8818098
• Molar Refractivity: 53.2963 cm^3
• Polarizability: 21.245914 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false