ethyl 2-[4-(2-bromoacetyl)-2,5-difluorophenoxy]acetate

C12H11BrF2O4 — CID 18620132

IUPACethyl 2-[4-(2-bromoacetyl)-2,5-difluorophenoxy]acetate
SMILESCCOC(=O)COc1cc(F)c(C(=O)CBr)cc1F
InChIInChI=1S/C12H11BrF2O4/c1-2-18-12(17)6-19-11-4-8(14)7(3-9(11)15)10(16)5-13/h3-4H,2,5-6H2,1H3
InChIKeyOICIIVVZDKKLAU-UHFFFAOYSA-N
MW337.12 g/mol
LogP2.48
Rot. Bonds6

About ethyl 2-[4-(2-bromoacetyl)-2,5-difluorophenoxy]acetate

ethyl 2-[4-(2-bromoacetyl)-2,5-difluorophenoxy]acetate (PubChem CID 18620132) has the molecular formula C12H11BrF2O4 and a molecular weight of 337.12 g/mol. Its IUPAC name is ethyl 2-[4-(2-bromoacetyl)-2,5-difluorophenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(2-bromoacetyl)-2,5-difluorophenoxy]acetate
PubChem CID18620132
Molecular FormulaC12H11BrF2O4
Molecular Weight337.12 g/mol
Exact Mass335.98
IUPAC Nameethyl 2-[4-(2-bromoacetyl)-2,5-difluorophenoxy]acetate
SMILESCCOC(=O)COc1cc(F)c(C(=O)CBr)cc1F
InChIInChI=1S/C12H11BrF2O4/c1-2-18-12(17)6-19-11-4-8(14)7(3-9(11)15)10(16)5-13/h3-4H,2,5-6H2,1H3
InChIKeyOICIIVVZDKKLAU-UHFFFAOYSA-N
XLogP2.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.12
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[4-(2-bromoacetyl)-2-ethyl-5-hydroxyphenoxy]acetate
CID 86044059
ethyl 2-[4-(2-bromoacetyl)-2-methylphenoxy]acetate
CID 18918343
3-[4-chloro-5-(2-ethoxy-2-oxoethoxy)-2-fluorophenyl]-3-oxopropanoate
CID 22359301
1-(5-amino-2-fluoro-4-methoxyphenyl)-2-bromoethanone
CID 171018288
ethyl 2-(4-acetyl-3-fluorophenoxy)acetate
CID 69405523
ethyl 2-[2-(bromomethyl)-5-fluorophenoxy]acetate
CID 21035356
ethyl 2-(2-fluoro-5-propan-2-ylphenoxy)acetate
CID 137495372
ethyl 2-(2-fluoro-4-nitrophenoxy)acetate
CID 43259205
tert-butyl 2-[4-(2-ethoxy-2-oxoethoxy)-3-fluoroanilino]acetate
CID 69220601
ethyl 2-[3,5-bis(2-ethoxy-2-oxoethoxy)phenoxy]acetate
CID 71361550
ethyl 3-(2,4-difluoro-5-methylphenyl)-3-oxopropanoate
CID 156848320
ethane;ethyl 2-[4-bromo-2-(trifluoromethyl)phenoxy]acetate
CID 154670957

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(2-bromoacetyl)-2,5-difluorophenoxy]acetate?
The IUPAC name of ethyl 2-[4-(2-bromoacetyl)-2,5-difluorophenoxy]acetate (CID 18620132) is ethyl 2-[4-(2-bromoacetyl)-2,5-difluorophenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-(2-bromoacetyl)-2,5-difluorophenoxy]acetate?
The canonical SMILES for ethyl 2-[4-(2-bromoacetyl)-2,5-difluorophenoxy]acetate is CCOC(=O)COc1cc(F)c(C(=O)CBr)cc1F.
What is the InChIKey of ethyl 2-[4-(2-bromoacetyl)-2,5-difluorophenoxy]acetate?
The InChIKey is OICIIVVZDKKLAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrF2O4/c1-2-18-12(17)6-19-11-4-8(14)7(3-9(11)15)10(16)5-13/h3-4H,2,5-6H2,1H3.
What are the key properties of ethyl 2-[4-(2-bromoacetyl)-2,5-difluorophenoxy]acetate?
ethyl 2-[4-(2-bromoacetyl)-2,5-difluorophenoxy]acetate has a molecular weight of 337.12 g/mol, XLogP of 2.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(2-bromoacetyl)-2,5-difluorophenoxy]acetate is sourced from PubChem (CID 18620132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).