[2,2-difluoro-2-(3,3,4,4-tetrafluoro-4-hydroxy-2-methylbutan-2-yl)oxyethyl] acetate

C9H12F6O4 — CID 118458046

IUPAC[2,2-difluoro-2-(3,3,4,4-tetrafluoro-4-hydroxy-2-methylbutan-2-yl)oxyethyl] acetate
SMILESCC(=O)OCC(F)(F)OC(C)(C)C(F)(F)C(O)(F)F
InChIInChI=1S/C9H12F6O4/c1-5(16)18-4-7(10,11)19-6(2,3)8(12,13)9(14,15)17/h17H,4H2,1-3H3
InChIKeyBLLWLYYVYGLPGQ-UHFFFAOYSA-N
MW298.18 g/mol
LogP2.16
Rot. Bonds6

About [2,2-difluoro-2-(3,3,4,4-tetrafluoro-4-hydroxy-2-methylbutan-2-yl)oxyethyl] acetate

[2,2-difluoro-2-(3,3,4,4-tetrafluoro-4-hydroxy-2-methylbutan-2-yl)oxyethyl] acetate (PubChem CID 118458046) has the molecular formula C9H12F6O4 and a molecular weight of 298.18 g/mol. Its IUPAC name is [2,2-difluoro-2-(3,3,4,4-tetrafluoro-4-hydroxy-2-methylbutan-2-yl)oxyethyl] acetate.

Molecular Properties

Compound Name[2,2-difluoro-2-(3,3,4,4-tetrafluoro-4-hydroxy-2-methylbutan-2-yl)oxyethyl] acetate
PubChem CID118458046
Molecular FormulaC9H12F6O4
Molecular Weight298.18 g/mol
Exact Mass298.06
IUPAC Name[2,2-difluoro-2-(3,3,4,4-tetrafluoro-4-hydroxy-2-methylbutan-2-yl)oxyethyl] acetate
SMILESCC(=O)OCC(F)(F)OC(C)(C)C(F)(F)C(O)(F)F
InChIInChI=1S/C9H12F6O4/c1-5(16)18-4-7(10,11)19-6(2,3)8(12,13)9(14,15)17/h17H,4H2,1-3H3
InChIKeyBLLWLYYVYGLPGQ-UHFFFAOYSA-N
XLogP2.16
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,2-difluoro-2-(3,3,4,4-tetrafluoro-4-hydroxy-2-methylbutan-2-yl)oxyethyl] acetate?
The IUPAC name of [2,2-difluoro-2-(3,3,4,4-tetrafluoro-4-hydroxy-2-methylbutan-2-yl)oxyethyl] acetate (CID 118458046) is [2,2-difluoro-2-(3,3,4,4-tetrafluoro-4-hydroxy-2-methylbutan-2-yl)oxyethyl] acetate.
What is the SMILES notation for [2,2-difluoro-2-(3,3,4,4-tetrafluoro-4-hydroxy-2-methylbutan-2-yl)oxyethyl] acetate?
The canonical SMILES for [2,2-difluoro-2-(3,3,4,4-tetrafluoro-4-hydroxy-2-methylbutan-2-yl)oxyethyl] acetate is CC(=O)OCC(F)(F)OC(C)(C)C(F)(F)C(O)(F)F.
What is the InChIKey of [2,2-difluoro-2-(3,3,4,4-tetrafluoro-4-hydroxy-2-methylbutan-2-yl)oxyethyl] acetate?
The InChIKey is BLLWLYYVYGLPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F6O4/c1-5(16)18-4-7(10,11)19-6(2,3)8(12,13)9(14,15)17/h17H,4H2,1-3H3.
What are the key properties of [2,2-difluoro-2-(3,3,4,4-tetrafluoro-4-hydroxy-2-methylbutan-2-yl)oxyethyl] acetate?
[2,2-difluoro-2-(3,3,4,4-tetrafluoro-4-hydroxy-2-methylbutan-2-yl)oxyethyl] acetate has a molecular weight of 298.18 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-difluoro-2-(3,3,4,4-tetrafluoro-4-hydroxy-2-methylbutan-2-yl)oxyethyl] acetate is sourced from PubChem (CID 118458046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).