[2,2-difluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)ethyl] prop-2-enoate

C11H5F15O3 — CID 140957950

IUPAC[2,2-difluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)ethyl] prop-2-enoate
SMILESC=CC(=O)OCC(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H5F15O3/c1-2-4(27)28-3-5(12,13)29-11(25,26)9(20,21)7(16,17)6(14,15)8(18,19)10(22,23)24/h2H,1,3H2
InChIKeyQPWVHDLAXJXPEC-UHFFFAOYSA-N
MW470.13 g/mol
LogP5.02
Rot. Bonds9

About [2,2-difluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)ethyl] prop-2-enoate

[2,2-difluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)ethyl] prop-2-enoate (PubChem CID 140957950) has the molecular formula C11H5F15O3 and a molecular weight of 470.13 g/mol. Its IUPAC name is [2,2-difluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)ethyl] prop-2-enoate.

Molecular Properties

Compound Name[2,2-difluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)ethyl] prop-2-enoate
PubChem CID140957950
Molecular FormulaC11H5F15O3
Molecular Weight470.13 g/mol
Exact Mass470.00
IUPAC Name[2,2-difluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)ethyl] prop-2-enoate
SMILESC=CC(=O)OCC(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H5F15O3/c1-2-4(27)28-3-5(12,13)29-11(25,26)9(20,21)7(16,17)6(14,15)8(18,19)10(22,23)24/h2H,1,3H2
InChIKeyQPWVHDLAXJXPEC-UHFFFAOYSA-N
XLogP5.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.13
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentoxy)propyl] prop-2-enoate
CID 71685931
[2-[2-[(1,1-difluoro-2-prop-2-enoyloxyethoxy)-difluoromethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethyl] prop-2-enoate
CID 87065443
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl prop-2-enoate
CID 3013855
[2,3,3,4,4,4-hexafluoro-2-(trifluoromethyl)butyl] prop-2-enoate
CID 21049849
CID 58536587
CID 58536587
[3,3,4,4,5,5,6,6,7,7,8,8-dodecafluoro-10-prop-2-enoyloxy-2,2,9,9-tetrakis(prop-2-enoyloxymethyl)decyl] prop-2-enoate
CID 118919135
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-nonacosafluorotetradecyl prop-2-enoate
CID 20977299
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-docosafluorodecane;ethyl prop-2-enoate;hydrate
CID 175188589
(2,2,3,3,4,4-hexafluoro-4-fluorooxybutyl) prop-2-enoate
CID 58030590
(3,3,3-trifluoro-2-hydroxy-2-methylpropyl) prop-2-enoate
CID 58173753
2,2,3,3,3-pentafluoropropyl prop-2-enoate;2,2,2-trifluoroethyl prop-2-enoate
CID 134264826
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctyl prop-2-enoate
CID 151064296

Frequently Asked Questions

What is the IUPAC name of [2,2-difluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)ethyl] prop-2-enoate?
The IUPAC name of [2,2-difluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)ethyl] prop-2-enoate (CID 140957950) is [2,2-difluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)ethyl] prop-2-enoate.
What is the SMILES notation for [2,2-difluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)ethyl] prop-2-enoate?
The canonical SMILES for [2,2-difluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)ethyl] prop-2-enoate is C=CC(=O)OCC(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of [2,2-difluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)ethyl] prop-2-enoate?
The InChIKey is QPWVHDLAXJXPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5F15O3/c1-2-4(27)28-3-5(12,13)29-11(25,26)9(20,21)7(16,17)6(14,15)8(18,19)10(22,23)24/h2H,1,3H2.
What are the key properties of [2,2-difluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)ethyl] prop-2-enoate?
[2,2-difluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)ethyl] prop-2-enoate has a molecular weight of 470.13 g/mol, XLogP of 5.02, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-difluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)ethyl] prop-2-enoate is sourced from PubChem (CID 140957950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).