ethyl 2-[5-bromo-2-(trifluoromethyl)-4-pyridinyl]acetate

C10H9BrF3NO2 — CID 133097921

IUPACethyl 2-[5-bromo-2-(trifluoromethyl)-4-pyridinyl]acetate
SMILESCCOC(=O)Cc1cc(C(F)(F)F)ncc1Br
InChIInChI=1S/C10H9BrF3NO2/c1-2-17-9(16)4-6-3-8(10(12,13)14)15-5-7(6)11/h3,5H,2,4H2,1H3
InChIKeyWRQAIDOHYZGFEF-UHFFFAOYSA-N
MW312.09 g/mol
LogP2.97
Rot. Bonds3

About ethyl 2-[5-bromo-2-(trifluoromethyl)-4-pyridinyl]acetate

ethyl 2-[5-bromo-2-(trifluoromethyl)-4-pyridinyl]acetate (PubChem CID 133097921) has the molecular formula C10H9BrF3NO2 and a molecular weight of 312.09 g/mol. Its IUPAC name is ethyl 2-[5-bromo-2-(trifluoromethyl)-4-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-bromo-2-(trifluoromethyl)-4-pyridinyl]acetate
PubChem CID133097921
Molecular FormulaC10H9BrF3NO2
Molecular Weight312.09 g/mol
Exact Mass310.98
IUPAC Nameethyl 2-[5-bromo-2-(trifluoromethyl)-4-pyridinyl]acetate
SMILESCCOC(=O)Cc1cc(C(F)(F)F)ncc1Br
InChIInChI=1S/C10H9BrF3NO2/c1-2-17-9(16)4-6-3-8(10(12,13)14)15-5-7(6)11/h3,5H,2,4H2,1H3
InChIKeyWRQAIDOHYZGFEF-UHFFFAOYSA-N
XLogP2.97
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.09
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[4-bromo-6-(trifluoromethyl)-3-pyridinyl]acetate
CID 133097919
ethyl 2-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]acetate
CID 118168634
ethyl 2-[4-fluoro-6-(trifluoromethyl)-3-pyridinyl]acetate
CID 133096696
ethyl 2-[2-bromo-5-(trifluoromethyl)-4-pyridinyl]acetate
CID 133097912
ethyl 2-[5-bromo-4-(difluoromethyl)-2-(trifluoromethyl)-3-pyridinyl]acetate
CID 134676313
ethyl 2-(4-bromo-6-fluoro-3-pyridinyl)acetate
CID 133098174
methyl 2-[4-bromo-6-(trifluoromethyl)-3-pyridinyl]acetate
CID 133097930
ethyl 2-(4,6-dibromo-3-pyridinyl)acetate
CID 133097252
ethyl 2-[5-amino-2-bromo-4-(trifluoromethyl)phenyl]acetate
CID 134633507
ethyl 2-[5-bromo-2-(difluoromethyl)-3-(trifluoromethyl)-4-pyridinyl]acetate
CID 134685359
1-[5-bromo-2-(trifluoromethyl)-4-pyridinyl]propan-2-amine
CID 175968743
ethyl 2-[5-amino-6-(trifluoromethyl)-3-pyridinyl]acetate
CID 133098329

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-bromo-2-(trifluoromethyl)-4-pyridinyl]acetate?
The IUPAC name of ethyl 2-[5-bromo-2-(trifluoromethyl)-4-pyridinyl]acetate (CID 133097921) is ethyl 2-[5-bromo-2-(trifluoromethyl)-4-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[5-bromo-2-(trifluoromethyl)-4-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[5-bromo-2-(trifluoromethyl)-4-pyridinyl]acetate is CCOC(=O)Cc1cc(C(F)(F)F)ncc1Br.
What is the InChIKey of ethyl 2-[5-bromo-2-(trifluoromethyl)-4-pyridinyl]acetate?
The InChIKey is WRQAIDOHYZGFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrF3NO2/c1-2-17-9(16)4-6-3-8(10(12,13)14)15-5-7(6)11/h3,5H,2,4H2,1H3.
What are the key properties of ethyl 2-[5-bromo-2-(trifluoromethyl)-4-pyridinyl]acetate?
ethyl 2-[5-bromo-2-(trifluoromethyl)-4-pyridinyl]acetate has a molecular weight of 312.09 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-bromo-2-(trifluoromethyl)-4-pyridinyl]acetate is sourced from PubChem (CID 133097921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).