[2,2-difluoro-2-[1,1,2,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethyl] methyl carbonate

C10H7F13O5 — CID 122456553

IUPAC[2,2-difluoro-2-[1,1,2,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethyl] methyl carbonate
SMILESCOC(=O)OCC(F)(F)OC(F)(F)C(F)(CF)OC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H7F13O5/c1-25-4(24)26-3-6(13,14)28-9(20,21)5(12,2-11)27-10(22,23)7(15,16)8(17,18)19/h2-3H2,1H3
InChIKeyDSKBVPDUZSRVAP-UHFFFAOYSA-N
MW454.14 g/mol
LogP4.41
Rot. Bonds9

About [2,2-difluoro-2-[1,1,2,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethyl] methyl carbonate

[2,2-difluoro-2-[1,1,2,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethyl] methyl carbonate (PubChem CID 122456553) has the molecular formula C10H7F13O5 and a molecular weight of 454.14 g/mol. Its IUPAC name is [2,2-difluoro-2-[1,1,2,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethyl] methyl carbonate.

Molecular Properties

Compound Name[2,2-difluoro-2-[1,1,2,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethyl] methyl carbonate
PubChem CID122456553
Molecular FormulaC10H7F13O5
Molecular Weight454.14 g/mol
Exact Mass454.01
IUPAC Name[2,2-difluoro-2-[1,1,2,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethyl] methyl carbonate
SMILESCOC(=O)OCC(F)(F)OC(F)(F)C(F)(CF)OC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H7F13O5/c1-25-4(24)26-3-6(13,14)28-9(20,21)5(12,2-11)27-10(22,23)7(15,16)8(17,18)19/h2-3H2,1H3
InChIKeyDSKBVPDUZSRVAP-UHFFFAOYSA-N
XLogP4.41
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.14
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2,2-difluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethyl] methyl carbonate
CID 122459246
[2,3-difluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propyl] methyl carbonate
CID 122458002
[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethyl] methyl carbonate
CID 122438608
methyl [2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2-tetrafluoropropoxy)propoxy]propyl] carbonate
CID 122450404
(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-methoxycarbonyloxyoctyl) methyl carbonate
CID 122607499
1,1,2,2,3,3,3-heptafluoropropyl methyl carbonate
CID 23432502
[2,2-difluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)ethyl] prop-2-enoate
CID 140957950
[3-methoxycarbonyloxy-2-(methoxycarbonyloxymethyl)-2-methylpropyl] methyl carbonate
CID 118490954
(2R)-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)-N-methylpropanamide
CID 162854102
[2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentoxy)propyl] prop-2-enoate
CID 71685931
(2S,6R)-1,1,1,2,6,7,7,7-octafluoro-2,6-bis(1,1,2,2,3,3,3-heptafluoropropoxy)heptane-3,5-dione
CID 99650140
1,1,2,2,3,3,3-heptafluoropropyl 3-fluoro-3-oxopropanoate
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Frequently Asked Questions

What is the IUPAC name of [2,2-difluoro-2-[1,1,2,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethyl] methyl carbonate?
The IUPAC name of [2,2-difluoro-2-[1,1,2,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethyl] methyl carbonate (CID 122456553) is [2,2-difluoro-2-[1,1,2,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethyl] methyl carbonate.
What is the SMILES notation for [2,2-difluoro-2-[1,1,2,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethyl] methyl carbonate?
The canonical SMILES for [2,2-difluoro-2-[1,1,2,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethyl] methyl carbonate is COC(=O)OCC(F)(F)OC(F)(F)C(F)(CF)OC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of [2,2-difluoro-2-[1,1,2,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethyl] methyl carbonate?
The InChIKey is DSKBVPDUZSRVAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F13O5/c1-25-4(24)26-3-6(13,14)28-9(20,21)5(12,2-11)27-10(22,23)7(15,16)8(17,18)19/h2-3H2,1H3.
What are the key properties of [2,2-difluoro-2-[1,1,2,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethyl] methyl carbonate?
[2,2-difluoro-2-[1,1,2,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethyl] methyl carbonate has a molecular weight of 454.14 g/mol, XLogP of 4.41, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-difluoro-2-[1,1,2,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethyl] methyl carbonate is sourced from PubChem (CID 122456553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).