ethyl 4-(1-bromo-1,2,2,2-tetrafluoroethoxy)benzoate

C11H9BrF4O3 — CID 154730109

IUPACethyl 4-(1-bromo-1,2,2,2-tetrafluoroethoxy)benzoate
SMILESCCOC(=O)c1ccc(OC(F)(Br)C(F)(F)F)cc1
InChIInChI=1S/C11H9BrF4O3/c1-2-18-9(17)7-3-5-8(6-4-7)19-10(12,13)11(14,15)16/h3-6H,2H2,1H3
InChIKeyXXKOWUJKTKQDSF-UHFFFAOYSA-N
MW345.09 g/mol
LogP3.82
Rot. Bonds4

About ethyl 4-(1-bromo-1,2,2,2-tetrafluoroethoxy)benzoate

ethyl 4-(1-bromo-1,2,2,2-tetrafluoroethoxy)benzoate (PubChem CID 154730109) has the molecular formula C11H9BrF4O3 and a molecular weight of 345.09 g/mol. Its IUPAC name is ethyl 4-(1-bromo-1,2,2,2-tetrafluoroethoxy)benzoate.

Molecular Properties

Compound Nameethyl 4-(1-bromo-1,2,2,2-tetrafluoroethoxy)benzoate
PubChem CID154730109
Molecular FormulaC11H9BrF4O3
Molecular Weight345.09 g/mol
Exact Mass343.97
IUPAC Nameethyl 4-(1-bromo-1,2,2,2-tetrafluoroethoxy)benzoate
SMILESCCOC(=O)c1ccc(OC(F)(Br)C(F)(F)F)cc1
InChIInChI=1S/C11H9BrF4O3/c1-2-18-9(17)7-3-5-8(6-4-7)19-10(12,13)11(14,15)16/h3-6H,2H2,1H3
InChIKeyXXKOWUJKTKQDSF-UHFFFAOYSA-N
XLogP3.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.09
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamoylamino]benzoate
CID 11632715
butyl 4-(trifluoromethoxy)benzoate
CID 113220950
ethyl 4-methoxybenzoate;hydrochloride
CID 143432301
ethyl 4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)benzoate
CID 10789614
1,1,1,2,2,3,3,4,4,4-decafluorobutane;ethyl benzoate
CID 175158553
ethyl 4-[tert-butyl(dimethyl)silyl]oxybenzoate
CID 11289003
ethyl 4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)benzoate
CID 102390043
ethyl (2R)-2-bromo-3-oxo-3-[4-(trifluoromethoxy)phenyl]propanoate
CID 26985150
ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
CID 11110194
2-methoxyethyl 4-(trifluoromethoxy)benzoate
CID 78831247
ethyl 4-aminobenzoate;2,2,2-trifluoroethanol
CID 158787632
ethyl 4-fluorobenzoate;hydrochloride
CID 175130638

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1-bromo-1,2,2,2-tetrafluoroethoxy)benzoate?
The IUPAC name of ethyl 4-(1-bromo-1,2,2,2-tetrafluoroethoxy)benzoate (CID 154730109) is ethyl 4-(1-bromo-1,2,2,2-tetrafluoroethoxy)benzoate.
What is the SMILES notation for ethyl 4-(1-bromo-1,2,2,2-tetrafluoroethoxy)benzoate?
The canonical SMILES for ethyl 4-(1-bromo-1,2,2,2-tetrafluoroethoxy)benzoate is CCOC(=O)c1ccc(OC(F)(Br)C(F)(F)F)cc1.
What is the InChIKey of ethyl 4-(1-bromo-1,2,2,2-tetrafluoroethoxy)benzoate?
The InChIKey is XXKOWUJKTKQDSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrF4O3/c1-2-18-9(17)7-3-5-8(6-4-7)19-10(12,13)11(14,15)16/h3-6H,2H2,1H3.
What are the key properties of ethyl 4-(1-bromo-1,2,2,2-tetrafluoroethoxy)benzoate?
ethyl 4-(1-bromo-1,2,2,2-tetrafluoroethoxy)benzoate has a molecular weight of 345.09 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1-bromo-1,2,2,2-tetrafluoroethoxy)benzoate is sourced from PubChem (CID 154730109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).