ethyl 3-(5-bromo-2-fluorophenyl)-2,2-difluoro-3-(trioxidanyl)propanoate

C11H10BrF3O5 — CID 90098604

IUPACethyl 3-(5-bromo-2-fluorophenyl)-2,2-difluoro-3-(trioxidanyl)propanoate
SMILESCCOC(=O)C(F)(F)C(OOO)c1cc(Br)ccc1F
InChIInChI=1S/C11H10BrF3O5/c1-2-18-10(16)11(14,15)9(19-20-17)7-5-6(12)3-4-8(7)13/h3-5,9,17H,2H2,1H3
InChIKeyLPSVLOXGTGMHQZ-UHFFFAOYSA-N
MW359.09 g/mol
LogP3.25
Rot. Bonds6

About ethyl 3-(5-bromo-2-fluorophenyl)-2,2-difluoro-3-(trioxidanyl)propanoate

ethyl 3-(5-bromo-2-fluorophenyl)-2,2-difluoro-3-(trioxidanyl)propanoate (PubChem CID 90098604) has the molecular formula C11H10BrF3O5 and a molecular weight of 359.09 g/mol. Its IUPAC name is ethyl 3-(5-bromo-2-fluorophenyl)-2,2-difluoro-3-(trioxidanyl)propanoate.

Molecular Properties

Compound Nameethyl 3-(5-bromo-2-fluorophenyl)-2,2-difluoro-3-(trioxidanyl)propanoate
PubChem CID90098604
Molecular FormulaC11H10BrF3O5
Molecular Weight359.09 g/mol
Exact Mass357.97
IUPAC Nameethyl 3-(5-bromo-2-fluorophenyl)-2,2-difluoro-3-(trioxidanyl)propanoate
SMILESCCOC(=O)C(F)(F)C(OOO)c1cc(Br)ccc1F
InChIInChI=1S/C11H10BrF3O5/c1-2-18-10(16)11(14,15)9(19-20-17)7-5-6(12)3-4-8(7)13/h3-5,9,17H,2H2,1H3
InChIKeyLPSVLOXGTGMHQZ-UHFFFAOYSA-N
XLogP3.25
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.09
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

ethyl (3S)-3-amino-3-(5-bromo-2-methoxyphenyl)-2,2-difluoropropanoate
CID 171246879
ethyl 3-(5-bromo-2-methoxyphenyl)-2,2-difluoro-3-hydroxypropanoate
CID 62397967
ethyl 2-(5-bromo-2-fluorophenyl)-2-(2,2,2-trifluoroethylamino)acetate
CID 60998333
ethyl 2-(5-bromo-2-fluorophenoxy)-2,2-difluoroacetate
CID 114671586
ethyl 2-(4-bromo-2-fluorophenyl)-2-methylbutanoate
CID 117047713
ethyl (3S)-3-amino-3-(5-chloro-2-fluorophenyl)-2,2-difluoropropanoate;hydrochloride
CID 171247068
ethyl 3-(4-bromo-2-fluorophenyl)-3-hydroxy-2,2-dimethylpropanoate
CID 62399012
ethyl (3S)-3-amino-2,2-difluoro-3-(4-fluoro-3-methylphenyl)propanoate
CID 171247768
ethyl 3-(5-bromo-2-fluorophenyl)-3-hydroxy-2,2-dimethylbutanoate
CID 82973567
ethyl (3S)-3-amino-2,2-difluoro-3-(4-fluoro-3-methylphenyl)propanoate;hydrochloride
CID 171247769
ethyl (3S)-3-amino-3-(2-bromo-4-fluorophenyl)-2,2-difluoropropanoate
CID 171246734
ethyl (3S)-3-amino-3-(2-amino-3,5-dibromophenyl)-2,2-difluoropropanoate
CID 171246062

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(5-bromo-2-fluorophenyl)-2,2-difluoro-3-(trioxidanyl)propanoate?
The IUPAC name of ethyl 3-(5-bromo-2-fluorophenyl)-2,2-difluoro-3-(trioxidanyl)propanoate (CID 90098604) is ethyl 3-(5-bromo-2-fluorophenyl)-2,2-difluoro-3-(trioxidanyl)propanoate.
What is the SMILES notation for ethyl 3-(5-bromo-2-fluorophenyl)-2,2-difluoro-3-(trioxidanyl)propanoate?
The canonical SMILES for ethyl 3-(5-bromo-2-fluorophenyl)-2,2-difluoro-3-(trioxidanyl)propanoate is CCOC(=O)C(F)(F)C(OOO)c1cc(Br)ccc1F.
What is the InChIKey of ethyl 3-(5-bromo-2-fluorophenyl)-2,2-difluoro-3-(trioxidanyl)propanoate?
The InChIKey is LPSVLOXGTGMHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF3O5/c1-2-18-10(16)11(14,15)9(19-20-17)7-5-6(12)3-4-8(7)13/h3-5,9,17H,2H2,1H3.
What are the key properties of ethyl 3-(5-bromo-2-fluorophenyl)-2,2-difluoro-3-(trioxidanyl)propanoate?
ethyl 3-(5-bromo-2-fluorophenyl)-2,2-difluoro-3-(trioxidanyl)propanoate has a molecular weight of 359.09 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(5-bromo-2-fluorophenyl)-2,2-difluoro-3-(trioxidanyl)propanoate is sourced from PubChem (CID 90098604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).