methyl 2,3,3,3-tetrafluoro-2-[(undecafluoropentyl)oxy]propanoate

• ChemBase ID: 96935
• Molecular Formular: C9H3F15O3
• Molecular Mass: 444.094368
• Monoisotopic Mass: 443.98426726
• SMILES: FC(C(F)(F)F)(F)C(F)(F)C(F)(F)C(F)(F)OC(C(=O)OC)(F)C(F)(F)F
• Canonical SMILES: COC(=O)C(C(F)(F)F)(OC(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)F
• InChI: InChI=1S/C9H3F15O3/c1-26-2(25)3(10,7(17,18)19)27-9(23,24)6(15,16)4(11,12)5(13,14)8(20,21)22/h1H3
• InChIKey: WROKQQSASYUOAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,3,3,3-tetrafluoro-2-[(undecafluoropentyl)oxy]propanoate
• IUPAC Traditional name: methyl 2,3,3,3-tetrafluoro-2-[(undecafluoropentyl)oxy]propanoate
• Synonyms: Methyl 2,3,3,3-tetrafluoro-2-(perfluoropentoxy)propanoate

Database IDs

• MDL Number: MFCD09258950
• PubChem SID: 162083579
• PubChem CID: 45933626

CALCULATED PROPERTIES

• Log P: 5.5434785
• Molar Refractivity: 49.2423 cm^3
• Polarizability: 19.282879 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.5434785
• LogD (pH = 7.4): 5.5434785