ethyl 2-[2-bromo-6-fluoro-3-(trifluoromethyl)phenoxy]-2,2-difluoroacetate

C11H7BrF6O3 — CID 142287091

IUPACethyl 2-[2-bromo-6-fluoro-3-(trifluoromethyl)phenoxy]-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)Oc1c(F)ccc(C(F)(F)F)c1Br
InChIInChI=1S/C11H7BrF6O3/c1-2-20-9(19)11(17,18)21-8-6(13)4-3-5(7(8)12)10(14,15)16/h3-4H,2H2,1H3
InChIKeyGEXILCIVUFIURP-UHFFFAOYSA-N
MW381.07 g/mol
LogP4.14
Rot. Bonds4

About ethyl 2-[2-bromo-6-fluoro-3-(trifluoromethyl)phenoxy]-2,2-difluoroacetate

ethyl 2-[2-bromo-6-fluoro-3-(trifluoromethyl)phenoxy]-2,2-difluoroacetate (PubChem CID 142287091) has the molecular formula C11H7BrF6O3 and a molecular weight of 381.07 g/mol. Its IUPAC name is ethyl 2-[2-bromo-6-fluoro-3-(trifluoromethyl)phenoxy]-2,2-difluoroacetate.

Molecular Properties

Compound Nameethyl 2-[2-bromo-6-fluoro-3-(trifluoromethyl)phenoxy]-2,2-difluoroacetate
PubChem CID142287091
Molecular FormulaC11H7BrF6O3
Molecular Weight381.07 g/mol
Exact Mass379.95
IUPAC Nameethyl 2-[2-bromo-6-fluoro-3-(trifluoromethyl)phenoxy]-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)Oc1c(F)ccc(C(F)(F)F)c1Br
InChIInChI=1S/C11H7BrF6O3/c1-2-20-9(19)11(17,18)21-8-6(13)4-3-5(7(8)12)10(14,15)16/h3-4H,2H2,1H3
InChIKeyGEXILCIVUFIURP-UHFFFAOYSA-N
XLogP4.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.07
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-bromo-6-fluoro-3-(trifluoromethyl)phenoxy]-2,2-difluoroacetate?
The IUPAC name of ethyl 2-[2-bromo-6-fluoro-3-(trifluoromethyl)phenoxy]-2,2-difluoroacetate (CID 142287091) is ethyl 2-[2-bromo-6-fluoro-3-(trifluoromethyl)phenoxy]-2,2-difluoroacetate.
What is the SMILES notation for ethyl 2-[2-bromo-6-fluoro-3-(trifluoromethyl)phenoxy]-2,2-difluoroacetate?
The canonical SMILES for ethyl 2-[2-bromo-6-fluoro-3-(trifluoromethyl)phenoxy]-2,2-difluoroacetate is CCOC(=O)C(F)(F)Oc1c(F)ccc(C(F)(F)F)c1Br.
What is the InChIKey of ethyl 2-[2-bromo-6-fluoro-3-(trifluoromethyl)phenoxy]-2,2-difluoroacetate?
The InChIKey is GEXILCIVUFIURP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrF6O3/c1-2-20-9(19)11(17,18)21-8-6(13)4-3-5(7(8)12)10(14,15)16/h3-4H,2H2,1H3.
What are the key properties of ethyl 2-[2-bromo-6-fluoro-3-(trifluoromethyl)phenoxy]-2,2-difluoroacetate?
ethyl 2-[2-bromo-6-fluoro-3-(trifluoromethyl)phenoxy]-2,2-difluoroacetate has a molecular weight of 381.07 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-bromo-6-fluoro-3-(trifluoromethyl)phenoxy]-2,2-difluoroacetate is sourced from PubChem (CID 142287091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).