ethyl 2-[6-bromo-3-(trifluoromethyl)-2-pyridinyl]acetate

C10H9BrF3NO2 — CID 133097922

IUPACethyl 2-[6-bromo-3-(trifluoromethyl)-2-pyridinyl]acetate
SMILESCCOC(=O)Cc1nc(Br)ccc1C(F)(F)F
InChIInChI=1S/C10H9BrF3NO2/c1-2-17-9(16)5-7-6(10(12,13)14)3-4-8(11)15-7/h3-4H,2,5H2,1H3
InChIKeyYDXKWDDWKPCREU-UHFFFAOYSA-N
MW312.09 g/mol
LogP2.97
Rot. Bonds3

About ethyl 2-[6-bromo-3-(trifluoromethyl)-2-pyridinyl]acetate

ethyl 2-[6-bromo-3-(trifluoromethyl)-2-pyridinyl]acetate (PubChem CID 133097922) has the molecular formula C10H9BrF3NO2 and a molecular weight of 312.09 g/mol. Its IUPAC name is ethyl 2-[6-bromo-3-(trifluoromethyl)-2-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-bromo-3-(trifluoromethyl)-2-pyridinyl]acetate
PubChem CID133097922
Molecular FormulaC10H9BrF3NO2
Molecular Weight312.09 g/mol
Exact Mass310.98
IUPAC Nameethyl 2-[6-bromo-3-(trifluoromethyl)-2-pyridinyl]acetate
SMILESCCOC(=O)Cc1nc(Br)ccc1C(F)(F)F
InChIInChI=1S/C10H9BrF3NO2/c1-2-17-9(16)5-7-6(10(12,13)14)3-4-8(11)15-7/h3-4H,2,5H2,1H3
InChIKeyYDXKWDDWKPCREU-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(3,6-dibromo-2-pyridinyl)acetate
CID 121228136
ethyl 2-[2-bromo-5-(trifluoromethyl)-4-pyridinyl]acetate
CID 133097912
ethyl 2-[3-amino-4-(trifluoromethyl)-2-pyridinyl]acetate
CID 133098254
ethyl 2-[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]acetate
CID 171028667
ethyl 2-[6-chloro-3-(trifluoromethyl)-2-pyridinyl]acetate;ethyl 2-[6-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]acetate
CID 159823344
ethyl 2-[3-iodo-6-(trifluoromethyl)-2-pyridinyl]acetate
CID 125129375
ethyl 2-[5-chloro-2-(trifluoromethyl)phenyl]acetate
CID 66765121
ethyl 6-(bromomethyl)-5-(trifluoromethyl)pyridine-2-carboxylate
CID 69441065
ethyl 2-(3-bromo-6-methyl-2-pyridinyl)acetate
CID 171029890
ethyl 2-[5-amino-2-bromo-4-(trifluoromethyl)phenyl]acetate
CID 134633507
methyl 2-[6-chloro-3-(trifluoromethyl)-2-pyridinyl]acetate
CID 133097688
ethyl 2-[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]acetate
CID 68637594

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-bromo-3-(trifluoromethyl)-2-pyridinyl]acetate?
The IUPAC name of ethyl 2-[6-bromo-3-(trifluoromethyl)-2-pyridinyl]acetate (CID 133097922) is ethyl 2-[6-bromo-3-(trifluoromethyl)-2-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[6-bromo-3-(trifluoromethyl)-2-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[6-bromo-3-(trifluoromethyl)-2-pyridinyl]acetate is CCOC(=O)Cc1nc(Br)ccc1C(F)(F)F.
What is the InChIKey of ethyl 2-[6-bromo-3-(trifluoromethyl)-2-pyridinyl]acetate?
The InChIKey is YDXKWDDWKPCREU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrF3NO2/c1-2-17-9(16)5-7-6(10(12,13)14)3-4-8(11)15-7/h3-4H,2,5H2,1H3.
What are the key properties of ethyl 2-[6-bromo-3-(trifluoromethyl)-2-pyridinyl]acetate?
ethyl 2-[6-bromo-3-(trifluoromethyl)-2-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-[6-bromo-3-(trifluoromethyl)-2-pyridinyl]acetate is sourced from PubChem (CID 133097922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).