ethyl 2-[2-bromo-6-(difluoromethoxy)-4-formylphenyl]acetate

C12H11BrF2O4 — CID 171009744

IUPACethyl 2-[2-bromo-6-(difluoromethoxy)-4-formylphenyl]acetate
SMILESCCOC(=O)Cc1c(Br)cc(C=O)cc1OC(F)F
InChIInChI=1S/C12H11BrF2O4/c1-2-18-11(17)5-8-9(13)3-7(6-16)4-10(8)19-12(14)15/h3-4,6,12H,2,5H2,1H3
InChIKeyGEMTUDCTAPJGTO-UHFFFAOYSA-N
MW337.12 g/mol
LogP2.97
Rot. Bonds6

About ethyl 2-[2-bromo-6-(difluoromethoxy)-4-formylphenyl]acetate

ethyl 2-[2-bromo-6-(difluoromethoxy)-4-formylphenyl]acetate (PubChem CID 171009744) has the molecular formula C12H11BrF2O4 and a molecular weight of 337.12 g/mol. Its IUPAC name is ethyl 2-[2-bromo-6-(difluoromethoxy)-4-formylphenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-bromo-6-(difluoromethoxy)-4-formylphenyl]acetate
PubChem CID171009744
Molecular FormulaC12H11BrF2O4
Molecular Weight337.12 g/mol
Exact Mass335.98
IUPAC Nameethyl 2-[2-bromo-6-(difluoromethoxy)-4-formylphenyl]acetate
SMILESCCOC(=O)Cc1c(Br)cc(C=O)cc1OC(F)F
InChIInChI=1S/C12H11BrF2O4/c1-2-18-11(17)5-8-9(13)3-7(6-16)4-10(8)19-12(14)15/h3-4,6,12H,2,5H2,1H3
InChIKeyGEMTUDCTAPJGTO-UHFFFAOYSA-N
XLogP2.97
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 ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(2-bromo-6-fluoro-4-formylphenyl)acetate
CID 171010370
ethyl 2-[2,4-dichloro-6-(difluoromethoxy)phenyl]acetate
CID 121228272
ethyl 2-[5-amino-2-bromo-4-(difluoromethoxy)phenyl]acetate
CID 171019228
ethyl 2-(2,6-dichloro-4-formylphenyl)acetate
CID 171006294
ethyl 2-(2,6-dibromo-4-chlorophenyl)acetate
CID 171033814
ethyl 2-(4-bromo-2,3,6-trifluorophenyl)acetate
CID 134633247
ethyl 2-(2,4-dibromo-6-fluorophenyl)acetate
CID 121228096
ethyl 2-[2,4-dibromo-6-(difluoromethyl)-3-pyridinyl]acetate
CID 134676450
ethyl 2-(2-bromo-6-formyl-4-methoxyphenyl)acetate
CID 171010001
ethyl 2-[2-amino-3-(difluoromethoxy)-6-methylphenyl]acetate
CID 171011575
ethyl 2-[4-(bromomethyl)-2-(difluoromethoxy)-5-methylphenyl]acetate
CID 171015974
ethyl 2-[5-(bromomethyl)-2-(difluoromethoxy)-4-methylphenyl]acetate
CID 171016415

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-bromo-6-(difluoromethoxy)-4-formylphenyl]acetate?
The IUPAC name of ethyl 2-[2-bromo-6-(difluoromethoxy)-4-formylphenyl]acetate (CID 171009744) is ethyl 2-[2-bromo-6-(difluoromethoxy)-4-formylphenyl]acetate.
What is the SMILES notation for ethyl 2-[2-bromo-6-(difluoromethoxy)-4-formylphenyl]acetate?
The canonical SMILES for ethyl 2-[2-bromo-6-(difluoromethoxy)-4-formylphenyl]acetate is CCOC(=O)Cc1c(Br)cc(C=O)cc1OC(F)F.
What is the InChIKey of ethyl 2-[2-bromo-6-(difluoromethoxy)-4-formylphenyl]acetate?
The InChIKey is GEMTUDCTAPJGTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrF2O4/c1-2-18-11(17)5-8-9(13)3-7(6-16)4-10(8)19-12(14)15/h3-4,6,12H,2,5H2,1H3.
What are the key properties of ethyl 2-[2-bromo-6-(difluoromethoxy)-4-formylphenyl]acetate?
ethyl 2-[2-bromo-6-(difluoromethoxy)-4-formylphenyl]acetate has a molecular weight of 337.12 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-bromo-6-(difluoromethoxy)-4-formylphenyl]acetate is sourced from PubChem (CID 171009744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).