[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethyl] 2-methylprop-2-enoate

C9H7F9O4 — CID 20751083

IUPAC[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)F
InChIInChI=1S/C9H7F9O4/c1-4(2)5(19)20-3-6(10,11)21-7(12,13)8(14,15)22-9(16,17)18/h1,3H2,2H3
InChIKeyXYPAJFPAVIJIIB-UHFFFAOYSA-N
MW350.13 g/mol
LogP3.44
Rot. Bonds7

About [2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethyl] 2-methylprop-2-enoate

[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethyl] 2-methylprop-2-enoate (PubChem CID 20751083) has the molecular formula C9H7F9O4 and a molecular weight of 350.13 g/mol. Its IUPAC name is [2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethyl] 2-methylprop-2-enoate
PubChem CID20751083
Molecular FormulaC9H7F9O4
Molecular Weight350.13 g/mol
Exact Mass350.02
IUPAC Name[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)F
InChIInChI=1S/C9H7F9O4/c1-4(2)5(19)20-3-6(10,11)21-7(12,13)8(14,15)22-9(16,17)18/h1,3H2,2H3
InChIKeyXYPAJFPAVIJIIB-UHFFFAOYSA-N
XLogP3.44
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.13
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethyl] 2-methylprop-2-enoate?
The IUPAC name of [2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethyl] 2-methylprop-2-enoate (CID 20751083) is [2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethyl] 2-methylprop-2-enoate?
The canonical SMILES for [2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)F.
What is the InChIKey of [2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethyl] 2-methylprop-2-enoate?
The InChIKey is XYPAJFPAVIJIIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F9O4/c1-4(2)5(19)20-3-6(10,11)21-7(12,13)8(14,15)22-9(16,17)18/h1,3H2,2H3.
What are the key properties of [2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethyl] 2-methylprop-2-enoate?
[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethyl] 2-methylprop-2-enoate has a molecular weight of 350.13 g/mol, XLogP of 3.44, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethyl] 2-methylprop-2-enoate is sourced from PubChem (CID 20751083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).