ethyl 2-(1,1,2,2-tetrafluorobut-3-enyl)benzoate

C13H12F4O2 — CID 132822384

IUPACethyl 2-(1,1,2,2-tetrafluorobut-3-enyl)benzoate
SMILESC=CC(F)(F)C(F)(F)c1ccccc1C(=O)OCC
InChIInChI=1S/C13H12F4O2/c1-3-12(14,15)13(16,17)10-8-6-5-7-9(10)11(18)19-4-2/h3,5-8H,1,4H2,2H3
InChIKeyKCXHQNPMJDCLMC-UHFFFAOYSA-N
MW276.23 g/mol
LogP3.78
Rot. Bonds5

About ethyl 2-(1,1,2,2-tetrafluorobut-3-enyl)benzoate

ethyl 2-(1,1,2,2-tetrafluorobut-3-enyl)benzoate (PubChem CID 132822384) has the molecular formula C13H12F4O2 and a molecular weight of 276.23 g/mol. Its IUPAC name is ethyl 2-(1,1,2,2-tetrafluorobut-3-enyl)benzoate.

Molecular Properties

Compound Nameethyl 2-(1,1,2,2-tetrafluorobut-3-enyl)benzoate
PubChem CID132822384
Molecular FormulaC13H12F4O2
Molecular Weight276.23 g/mol
Exact Mass276.08
IUPAC Nameethyl 2-(1,1,2,2-tetrafluorobut-3-enyl)benzoate
SMILESC=CC(F)(F)C(F)(F)c1ccccc1C(=O)OCC
InChIInChI=1S/C13H12F4O2/c1-3-12(14,15)13(16,17)10-8-6-5-7-9(10)11(18)19-4-2/h3,5-8H,1,4H2,2H3
InChIKeyKCXHQNPMJDCLMC-UHFFFAOYSA-N
XLogP3.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.23
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 53392900
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ethyl 2-bromo-3-(trifluoromethyl)benzoate
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CID 158790120
ethyl 2-(2-ethoxycarbonylphenoxy)benzoate
CID 142800670
ethyl 2-isocyanato-3-(trifluoromethyl)benzoate
CID 150058107
ethyl 2-(2-fluorobenzoyl)oxybenzoate
CID 23011835
diethyl benzene-1,2-dicarboxylate;1-phosphanylethanone
CID 174959063
2-O-amino 1-O-ethyl benzene-1,2-dicarboxylate
CID 154139708

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,1,2,2-tetrafluorobut-3-enyl)benzoate?
The IUPAC name of ethyl 2-(1,1,2,2-tetrafluorobut-3-enyl)benzoate (CID 132822384) is ethyl 2-(1,1,2,2-tetrafluorobut-3-enyl)benzoate.
What is the SMILES notation for ethyl 2-(1,1,2,2-tetrafluorobut-3-enyl)benzoate?
The canonical SMILES for ethyl 2-(1,1,2,2-tetrafluorobut-3-enyl)benzoate is C=CC(F)(F)C(F)(F)c1ccccc1C(=O)OCC.
What is the InChIKey of ethyl 2-(1,1,2,2-tetrafluorobut-3-enyl)benzoate?
The InChIKey is KCXHQNPMJDCLMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F4O2/c1-3-12(14,15)13(16,17)10-8-6-5-7-9(10)11(18)19-4-2/h3,5-8H,1,4H2,2H3.
What are the key properties of ethyl 2-(1,1,2,2-tetrafluorobut-3-enyl)benzoate?
ethyl 2-(1,1,2,2-tetrafluorobut-3-enyl)benzoate has a molecular weight of 276.23 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,1,2,2-tetrafluorobut-3-enyl)benzoate is sourced from PubChem (CID 132822384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).