[difluoro-[4-fluoro-2,4-bis(trifluoromethyl)-1,3-dioxolan-2-yl]methyl] 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate

C12H2F20O5 — CID 23542759

IUPAC[difluoro-[4-fluoro-2,4-bis(trifluoromethyl)-1,3-dioxolan-2-yl]methyl] 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate
SMILESO=C(OC(F)(F)C1(C(F)(F)F)OCC(F)(C(F)(F)F)O1)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H2F20O5/c13-3(7(17,18)19)1-34-6(36-3,10(26,27)28)12(31,32)35-2(33)4(14,8(20,21)22)37-11(29,30)5(15,16)9(23,24)25/h1H2
InChIKeyXIPHLMOFZGZVSI-UHFFFAOYSA-N
MW606.10 g/mol
LogP5.69
Rot. Bonds6

About [difluoro-[4-fluoro-2,4-bis(trifluoromethyl)-1,3-dioxolan-2-yl]methyl] 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate

[difluoro-[4-fluoro-2,4-bis(trifluoromethyl)-1,3-dioxolan-2-yl]methyl] 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate (PubChem CID 23542759) has the molecular formula C12H2F20O5 and a molecular weight of 606.10 g/mol. Its IUPAC name is [difluoro-[4-fluoro-2,4-bis(trifluoromethyl)-1,3-dioxolan-2-yl]methyl] 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate.

Molecular Properties

Compound Name[difluoro-[4-fluoro-2,4-bis(trifluoromethyl)-1,3-dioxolan-2-yl]methyl] 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate
PubChem CID23542759
Molecular FormulaC12H2F20O5
Molecular Weight606.10 g/mol
Exact Mass605.96
IUPAC Name[difluoro-[4-fluoro-2,4-bis(trifluoromethyl)-1,3-dioxolan-2-yl]methyl] 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate
SMILESO=C(OC(F)(F)C1(C(F)(F)F)OCC(F)(C(F)(F)F)O1)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H2F20O5/c13-3(7(17,18)19)1-34-6(36-3,10(26,27)28)12(31,32)35-2(33)4(14,8(20,21)22)37-11(29,30)5(15,16)9(23,24)25/h1H2
InChIKeyXIPHLMOFZGZVSI-UHFFFAOYSA-N
XLogP5.69
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.10
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [difluoro-[4-fluoro-2,4-bis(trifluoromethyl)-1,3-dioxolan-2-yl]methyl] 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate?
The IUPAC name of [difluoro-[4-fluoro-2,4-bis(trifluoromethyl)-1,3-dioxolan-2-yl]methyl] 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate (CID 23542759) is [difluoro-[4-fluoro-2,4-bis(trifluoromethyl)-1,3-dioxolan-2-yl]methyl] 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate.
What is the SMILES notation for [difluoro-[4-fluoro-2,4-bis(trifluoromethyl)-1,3-dioxolan-2-yl]methyl] 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate?
The canonical SMILES for [difluoro-[4-fluoro-2,4-bis(trifluoromethyl)-1,3-dioxolan-2-yl]methyl] 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate is O=C(OC(F)(F)C1(C(F)(F)F)OCC(F)(C(F)(F)F)O1)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of [difluoro-[4-fluoro-2,4-bis(trifluoromethyl)-1,3-dioxolan-2-yl]methyl] 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate?
The InChIKey is XIPHLMOFZGZVSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H2F20O5/c13-3(7(17,18)19)1-34-6(36-3,10(26,27)28)12(31,32)35-2(33)4(14,8(20,21)22)37-11(29,30)5(15,16)9(23,24)25/h1H2.
What are the key properties of [difluoro-[4-fluoro-2,4-bis(trifluoromethyl)-1,3-dioxolan-2-yl]methyl] 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate?
[difluoro-[4-fluoro-2,4-bis(trifluoromethyl)-1,3-dioxolan-2-yl]methyl] 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate has a molecular weight of 606.10 g/mol, XLogP of 5.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [difluoro-[4-fluoro-2,4-bis(trifluoromethyl)-1,3-dioxolan-2-yl]methyl] 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate is sourced from PubChem (CID 23542759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).