[2,3,3,4,4,4-hexafluoro-2-(trifluoromethyl)butyl] prop-2-enoate

C8H5F9O2 — CID 21049849

IUPAC[2,3,3,4,4,4-hexafluoro-2-(trifluoromethyl)butyl] prop-2-enoate
SMILESC=CC(=O)OCC(F)(C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H5F9O2/c1-2-4(18)19-3-5(9,7(12,13)14)6(10,11)8(15,16)17/h2H,1,3H2
InChIKeyDEOMALZXCYSFTN-UHFFFAOYSA-N
MW304.11 g/mol
LogP3.18
Rot. Bonds4

About [2,3,3,4,4,4-hexafluoro-2-(trifluoromethyl)butyl] prop-2-enoate

[2,3,3,4,4,4-hexafluoro-2-(trifluoromethyl)butyl] prop-2-enoate (PubChem CID 21049849) has the molecular formula C8H5F9O2 and a molecular weight of 304.11 g/mol. Its IUPAC name is [2,3,3,4,4,4-hexafluoro-2-(trifluoromethyl)butyl] prop-2-enoate.

Molecular Properties

Compound Name[2,3,3,4,4,4-hexafluoro-2-(trifluoromethyl)butyl] prop-2-enoate
PubChem CID21049849
Molecular FormulaC8H5F9O2
Molecular Weight304.11 g/mol
Exact Mass304.01
IUPAC Name[2,3,3,4,4,4-hexafluoro-2-(trifluoromethyl)butyl] prop-2-enoate
SMILESC=CC(=O)OCC(F)(C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H5F9O2/c1-2-4(18)19-3-5(9,7(12,13)14)6(10,11)8(15,16)17/h2H,1,3H2
InChIKeyDEOMALZXCYSFTN-UHFFFAOYSA-N
XLogP3.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.11
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl prop-2-enoate
CID 3013855
[2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentoxy)propyl] prop-2-enoate
CID 71685931
[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
[2,2-difluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)ethyl] prop-2-enoate
CID 140957950
(3,3,3-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
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
boranuide;[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] prop-2-enoate
CID 161197836
[2,3,4,5,5,5-hexafluoro-2,4-bis(trifluoromethyl)pentyl] prop-2-enoate
CID 54319495
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctyl prop-2-enoate
CID 151064296
2,2,2-tri(prop-2-enoyloxy)ethyl prop-2-enoate
CID 19981602

Frequently Asked Questions

What is the IUPAC name of [2,3,3,4,4,4-hexafluoro-2-(trifluoromethyl)butyl] prop-2-enoate?
The IUPAC name of [2,3,3,4,4,4-hexafluoro-2-(trifluoromethyl)butyl] prop-2-enoate (CID 21049849) is [2,3,3,4,4,4-hexafluoro-2-(trifluoromethyl)butyl] prop-2-enoate.
What is the SMILES notation for [2,3,3,4,4,4-hexafluoro-2-(trifluoromethyl)butyl] prop-2-enoate?
The canonical SMILES for [2,3,3,4,4,4-hexafluoro-2-(trifluoromethyl)butyl] prop-2-enoate is C=CC(=O)OCC(F)(C(F)(F)F)C(F)(F)C(F)(F)F.
What is the InChIKey of [2,3,3,4,4,4-hexafluoro-2-(trifluoromethyl)butyl] prop-2-enoate?
The InChIKey is DEOMALZXCYSFTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F9O2/c1-2-4(18)19-3-5(9,7(12,13)14)6(10,11)8(15,16)17/h2H,1,3H2.
What are the key properties of [2,3,3,4,4,4-hexafluoro-2-(trifluoromethyl)butyl] prop-2-enoate?
[2,3,3,4,4,4-hexafluoro-2-(trifluoromethyl)butyl] prop-2-enoate has a molecular weight of 304.11 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3,3,4,4,4-hexafluoro-2-(trifluoromethyl)butyl] prop-2-enoate is sourced from PubChem (CID 21049849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).