ethyl 2-[4-bromo-5-(difluoromethyl)-6-(trifluoromethyl)-3-pyridinyl]acetate

C11H9BrF5NO2 — CID 134676322

IUPACethyl 2-[4-bromo-5-(difluoromethyl)-6-(trifluoromethyl)-3-pyridinyl]acetate
SMILESCCOC(=O)Cc1cnc(C(F)(F)F)c(C(F)F)c1Br
InChIInChI=1S/C11H9BrF5NO2/c1-2-20-6(19)3-5-4-18-9(11(15,16)17)7(8(5)12)10(13)14/h4,10H,2-3H2,1H3
InChIKeyYONJDSQBBHLGGT-UHFFFAOYSA-N
MW362.09 g/mol
LogP3.91
Rot. Bonds4

About ethyl 2-[4-bromo-5-(difluoromethyl)-6-(trifluoromethyl)-3-pyridinyl]acetate

ethyl 2-[4-bromo-5-(difluoromethyl)-6-(trifluoromethyl)-3-pyridinyl]acetate (PubChem CID 134676322) has the molecular formula C11H9BrF5NO2 and a molecular weight of 362.09 g/mol. Its IUPAC name is ethyl 2-[4-bromo-5-(difluoromethyl)-6-(trifluoromethyl)-3-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-bromo-5-(difluoromethyl)-6-(trifluoromethyl)-3-pyridinyl]acetate
PubChem CID134676322
Molecular FormulaC11H9BrF5NO2
Molecular Weight362.09 g/mol
Exact Mass360.97
IUPAC Nameethyl 2-[4-bromo-5-(difluoromethyl)-6-(trifluoromethyl)-3-pyridinyl]acetate
SMILESCCOC(=O)Cc1cnc(C(F)(F)F)c(C(F)F)c1Br
InChIInChI=1S/C11H9BrF5NO2/c1-2-20-6(19)3-5-4-18-9(11(15,16)17)7(8(5)12)10(13)14/h4,10H,2-3H2,1H3
InChIKeyYONJDSQBBHLGGT-UHFFFAOYSA-N
XLogP3.91
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.09
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[5-bromo-4-(difluoromethyl)-2-(trifluoromethyl)-3-pyridinyl]acetate
CID 134676313
ethyl 2-[4-bromo-5-chloro-6-(difluoromethyl)-3-pyridinyl]acetate
CID 134674682
ethyl 2-[4,6-diamino-5-(difluoromethyl)-3-pyridinyl]acetate
CID 134671707
ethyl 2-[3-chloro-5-(difluoromethyl)-2-(trifluoromethyl)-4-pyridinyl]acetate
CID 134662366
ethyl 2-[3-(difluoromethyl)-6-methyl-2-(trifluoromethyl)-4-pyridinyl]acetate
CID 171029313
ethyl 2-[2-amino-3-(difluoromethyl)-5-(trifluoromethyl)-4-pyridinyl]acetate
CID 134663948
ethyl 2-[5-bromo-6-(difluoromethyl)-4-methoxy-3-pyridinyl]acetate
CID 134684413
ethyl 2-[6-chloro-5-(difluoromethyl)-4-methyl-3-pyridinyl]acetate
CID 134672130
ethyl 2-[4-bromo-6-(difluoromethyl)-3-pyridinyl]acetate
CID 134672940
ethyl 2-[2-bromo-4-cyano-3-(difluoromethyl)phenyl]acetate
CID 146675902
ethyl 2-[4-bromo-5-chloro-3-(difluoromethyl)-2-pyridinyl]acetate
CID 134677641
ethyl 2-[4-(bromomethyl)-5-(difluoromethyl)-6-fluoro-3-pyridinyl]acetate
CID 133104106

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-bromo-5-(difluoromethyl)-6-(trifluoromethyl)-3-pyridinyl]acetate?
The IUPAC name of ethyl 2-[4-bromo-5-(difluoromethyl)-6-(trifluoromethyl)-3-pyridinyl]acetate (CID 134676322) is ethyl 2-[4-bromo-5-(difluoromethyl)-6-(trifluoromethyl)-3-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[4-bromo-5-(difluoromethyl)-6-(trifluoromethyl)-3-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[4-bromo-5-(difluoromethyl)-6-(trifluoromethyl)-3-pyridinyl]acetate is CCOC(=O)Cc1cnc(C(F)(F)F)c(C(F)F)c1Br.
What is the InChIKey of ethyl 2-[4-bromo-5-(difluoromethyl)-6-(trifluoromethyl)-3-pyridinyl]acetate?
The InChIKey is YONJDSQBBHLGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrF5NO2/c1-2-20-6(19)3-5-4-18-9(11(15,16)17)7(8(5)12)10(13)14/h4,10H,2-3H2,1H3.
What are the key properties of ethyl 2-[4-bromo-5-(difluoromethyl)-6-(trifluoromethyl)-3-pyridinyl]acetate?
ethyl 2-[4-bromo-5-(difluoromethyl)-6-(trifluoromethyl)-3-pyridinyl]acetate has a molecular weight of 362.09 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-bromo-5-(difluoromethyl)-6-(trifluoromethyl)-3-pyridinyl]acetate is sourced from PubChem (CID 134676322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).