[1,1,2,2-tetrafluoro-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)ethyl] prop-2-enoate

C9H4F11NO3 — CID 87599158

IUPAC[1,1,2,2-tetrafluoro-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)ethyl] prop-2-enoate
SMILESC=CC(=O)OC(F)(F)C(F)(F)NC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H4F11NO3/c1-2-3(22)24-9(19,20)8(17,18)21-4(23)5(10,11)6(12,13)7(14,15)16/h2H,1H2,(H,21,23)
InChIKeyCCOMUIHLHKJPCH-UHFFFAOYSA-N
MW383.11 g/mol
LogP2.85
Rot. Bonds6

About [1,1,2,2-tetrafluoro-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)ethyl] prop-2-enoate

[1,1,2,2-tetrafluoro-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)ethyl] prop-2-enoate (PubChem CID 87599158) has the molecular formula C9H4F11NO3 and a molecular weight of 383.11 g/mol. Its IUPAC name is [1,1,2,2-tetrafluoro-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)ethyl] prop-2-enoate.

Molecular Properties

Compound Name[1,1,2,2-tetrafluoro-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)ethyl] prop-2-enoate
PubChem CID87599158
Molecular FormulaC9H4F11NO3
Molecular Weight383.11 g/mol
Exact Mass383.00
IUPAC Name[1,1,2,2-tetrafluoro-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)ethyl] prop-2-enoate
SMILESC=CC(=O)OC(F)(F)C(F)(F)NC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H4F11NO3/c1-2-3(22)24-9(19,20)8(17,18)21-4(23)5(10,11)6(12,13)7(14,15)16/h2H,1H2,(H,21,23)
InChIKeyCCOMUIHLHKJPCH-UHFFFAOYSA-N
XLogP2.85
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.11
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1,1,2,2-tetrafluoro-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)ethyl] prop-2-enoate?
The IUPAC name of [1,1,2,2-tetrafluoro-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)ethyl] prop-2-enoate (CID 87599158) is [1,1,2,2-tetrafluoro-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)ethyl] prop-2-enoate.
What is the SMILES notation for [1,1,2,2-tetrafluoro-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)ethyl] prop-2-enoate?
The canonical SMILES for [1,1,2,2-tetrafluoro-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)ethyl] prop-2-enoate is C=CC(=O)OC(F)(F)C(F)(F)NC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of [1,1,2,2-tetrafluoro-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)ethyl] prop-2-enoate?
The InChIKey is CCOMUIHLHKJPCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F11NO3/c1-2-3(22)24-9(19,20)8(17,18)21-4(23)5(10,11)6(12,13)7(14,15)16/h2H,1H2,(H,21,23).
What are the key properties of [1,1,2,2-tetrafluoro-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)ethyl] prop-2-enoate?
[1,1,2,2-tetrafluoro-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)ethyl] prop-2-enoate has a molecular weight of 383.11 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,2,2-tetrafluoro-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)ethyl] prop-2-enoate is sourced from PubChem (CID 87599158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).