[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pent-2-enyl] prop-2-enoate

C9H7F7O2 — CID 76599744

IUPAC[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pent-2-enyl] prop-2-enoate
SMILESC=CC(=O)OCC=CC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H7F7O2/c1-2-6(17)18-5-3-4-7(10,8(11,12)13)9(14,15)16/h2-4H,1,5H2
InChIKeyOMRLKIPNKOKRKQ-UHFFFAOYSA-N
MW280.14 g/mol
LogP3.10
Rot. Bonds4

About [4,5,5,5-tetrafluoro-4-(trifluoromethyl)pent-2-enyl] prop-2-enoate

[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pent-2-enyl] prop-2-enoate (PubChem CID 76599744) has the molecular formula C9H7F7O2 and a molecular weight of 280.14 g/mol. Its IUPAC name is [4,5,5,5-tetrafluoro-4-(trifluoromethyl)pent-2-enyl] prop-2-enoate.

Molecular Properties

Compound Name[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pent-2-enyl] prop-2-enoate
PubChem CID76599744
Molecular FormulaC9H7F7O2
Molecular Weight280.14 g/mol
Exact Mass280.03
IUPAC Name[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pent-2-enyl] prop-2-enoate
SMILESC=CC(=O)OCC=CC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H7F7O2/c1-2-6(17)18-5-3-4-7(10,8(11,12)13)9(14,15)16/h2-4H,1,5H2
InChIKeyOMRLKIPNKOKRKQ-UHFFFAOYSA-N
XLogP3.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.14
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(Z)-3-chloroprop-2-enyl] prop-2-enoate
CID 5354525
[(2E)-penta-2,4-dienyl] prop-2-enoate
CID 88501874
3-hydroxyprop-2-enyl prop-2-enoate;methane
CID 173438743
methane;prop-2-enyl prop-2-enoate
CID 87568259
buta-1,3-diene;prop-2-enyl prop-2-enoate
CID 87253709
(3,3,3-trifluoro-2-hydroxy-2-methylpropyl) prop-2-enoate
CID 58173753
[2,3,3,4,4,4-hexafluoro-2-(trifluoromethyl)butyl] prop-2-enoate
CID 21049849
[(2E)-octa-2,7-dienyl] prop-2-enoate
CID 12861169
but-2-enyl prop-2-enoate;ethene;prop-2-enoic acid
CID 174361149
2,2,3,3,3-pentafluoropropyl prop-2-enoate;2,2,2-trifluoroethyl prop-2-enoate
CID 134264826
2-hydroxyethyl prop-2-enoate;3-hydroxyprop-2-enyl prop-2-enoate
CID 173020025
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl prop-2-enoate
CID 3013855

Frequently Asked Questions

What is the IUPAC name of [4,5,5,5-tetrafluoro-4-(trifluoromethyl)pent-2-enyl] prop-2-enoate?
The IUPAC name of [4,5,5,5-tetrafluoro-4-(trifluoromethyl)pent-2-enyl] prop-2-enoate (CID 76599744) is [4,5,5,5-tetrafluoro-4-(trifluoromethyl)pent-2-enyl] prop-2-enoate.
What is the SMILES notation for [4,5,5,5-tetrafluoro-4-(trifluoromethyl)pent-2-enyl] prop-2-enoate?
The canonical SMILES for [4,5,5,5-tetrafluoro-4-(trifluoromethyl)pent-2-enyl] prop-2-enoate is C=CC(=O)OCC=CC(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [4,5,5,5-tetrafluoro-4-(trifluoromethyl)pent-2-enyl] prop-2-enoate?
The InChIKey is OMRLKIPNKOKRKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F7O2/c1-2-6(17)18-5-3-4-7(10,8(11,12)13)9(14,15)16/h2-4H,1,5H2.
What are the key properties of [4,5,5,5-tetrafluoro-4-(trifluoromethyl)pent-2-enyl] prop-2-enoate?
[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pent-2-enyl] prop-2-enoate has a molecular weight of 280.14 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5,5,5-tetrafluoro-4-(trifluoromethyl)pent-2-enyl] prop-2-enoate is sourced from PubChem (CID 76599744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).