ethane;ethyl 2-[4-bromo-2-(trifluoromethyl)phenoxy]acetate

C13H16BrF3O3 — CID 154670957

IUPACethane;ethyl 2-[4-bromo-2-(trifluoromethyl)phenoxy]acetate
SMILESCC.CCOC(=O)COc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C11H10BrF3O3.C2H6/c1-2-17-10(16)6-18-9-4-3-7(12)5-8(9)11(13,14)15;1-2/h3-5H,2,6H2,1H3;1-2H3
InChIKeyDNWVKDRSDJYTEA-UHFFFAOYSA-N
MW357.17 g/mol
LogP4.44
Rot. Bonds4

About ethane;ethyl 2-[4-bromo-2-(trifluoromethyl)phenoxy]acetate

ethane;ethyl 2-[4-bromo-2-(trifluoromethyl)phenoxy]acetate (PubChem CID 154670957) has the molecular formula C13H16BrF3O3 and a molecular weight of 357.17 g/mol. Its IUPAC name is ethane;ethyl 2-[4-bromo-2-(trifluoromethyl)phenoxy]acetate.

Molecular Properties

Compound Nameethane;ethyl 2-[4-bromo-2-(trifluoromethyl)phenoxy]acetate
PubChem CID154670957
Molecular FormulaC13H16BrF3O3
Molecular Weight357.17 g/mol
Exact Mass356.02
IUPAC Nameethane;ethyl 2-[4-bromo-2-(trifluoromethyl)phenoxy]acetate
SMILESCC.CCOC(=O)COc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C11H10BrF3O3.C2H6/c1-2-17-10(16)6-18-9-4-3-7(12)5-8(9)11(13,14)15;1-2/h3-5H,2,6H2,1H3;1-2H3
InChIKeyDNWVKDRSDJYTEA-UHFFFAOYSA-N
XLogP4.44
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.17
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(4-bromo-2-formylphenoxy)acetate
CID 880259
ethyl 3-[4-bromo-2-(trifluoromethyl)anilino]propanoate
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ethyl 2-[5-[4-bromo-2-(bromomethyl)phenoxy]-2-(trifluoromethyl)phenyl]acetate
CID 67105528
4-bromo-1-[[4-bromo-2-(trifluoromethyl)phenoxy]methoxy]-2-(trifluoromethyl)benzene
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ethyl 2-[4-bromo-2-(trifluoromethyl)phenyl]-2-hydroxyacetate
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ethyl 2-[4-bromo-N-propyl-2-(trifluoromethyl)anilino]acetate
CID 65483634
ethyl 2-[2-chloro-5-(trifluoromethyl)phenoxy]acetate
CID 83409150
ethyl 2-[4-bromo-2-[(diaminomethylidenehydrazinylidene)methyl]phenoxy]acetate
CID 168590773
ethyl 2-[2-cyano-4-(trifluoromethyl)phenoxy]acetate
CID 59825201
methyl 2-[4-formyl-2-(trifluoromethyl)phenoxy]acetate
CID 63320737
ethyl 2-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]acetate
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ethyl 2-[4-(2-bromoacetyl)-2-methylphenoxy]acetate
CID 18918343

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 2-[4-bromo-2-(trifluoromethyl)phenoxy]acetate?
The IUPAC name of ethane;ethyl 2-[4-bromo-2-(trifluoromethyl)phenoxy]acetate (CID 154670957) is ethane;ethyl 2-[4-bromo-2-(trifluoromethyl)phenoxy]acetate.
What is the SMILES notation for ethane;ethyl 2-[4-bromo-2-(trifluoromethyl)phenoxy]acetate?
The canonical SMILES for ethane;ethyl 2-[4-bromo-2-(trifluoromethyl)phenoxy]acetate is CC.CCOC(=O)COc1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of ethane;ethyl 2-[4-bromo-2-(trifluoromethyl)phenoxy]acetate?
The InChIKey is DNWVKDRSDJYTEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF3O3.C2H6/c1-2-17-10(16)6-18-9-4-3-7(12)5-8(9)11(13,14)15;1-2/h3-5H,2,6H2,1H3;1-2H3.
What are the key properties of ethane;ethyl 2-[4-bromo-2-(trifluoromethyl)phenoxy]acetate?
ethane;ethyl 2-[4-bromo-2-(trifluoromethyl)phenoxy]acetate has a molecular weight of 357.17 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 2-[4-bromo-2-(trifluoromethyl)phenoxy]acetate is sourced from PubChem (CID 154670957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).