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

C10H9BrClF2NO2 — CID 134674682

IUPACethyl 2-[4-bromo-5-chloro-6-(difluoromethyl)-3-pyridinyl]acetate
SMILESCCOC(=O)Cc1cnc(C(F)F)c(Cl)c1Br
InChIInChI=1S/C10H9BrClF2NO2/c1-2-17-6(16)3-5-4-15-9(10(13)14)8(12)7(5)11/h4,10H,2-3H2,1H3
InChIKeyBKSIMTOBPNLRNU-UHFFFAOYSA-N
MW328.54 g/mol
LogP3.54
Rot. Bonds4

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

ethyl 2-[4-bromo-5-chloro-6-(difluoromethyl)-3-pyridinyl]acetate (PubChem CID 134674682) has the molecular formula C10H9BrClF2NO2 and a molecular weight of 328.54 g/mol. Its IUPAC name is ethyl 2-[4-bromo-5-chloro-6-(difluoromethyl)-3-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-bromo-5-chloro-6-(difluoromethyl)-3-pyridinyl]acetate
PubChem CID134674682
Molecular FormulaC10H9BrClF2NO2
Molecular Weight328.54 g/mol
Exact Mass326.95
IUPAC Nameethyl 2-[4-bromo-5-chloro-6-(difluoromethyl)-3-pyridinyl]acetate
SMILESCCOC(=O)Cc1cnc(C(F)F)c(Cl)c1Br
InChIInChI=1S/C10H9BrClF2NO2/c1-2-17-6(16)3-5-4-15-9(10(13)14)8(12)7(5)11/h4,10H,2-3H2,1H3
InChIKeyBKSIMTOBPNLRNU-UHFFFAOYSA-N
XLogP3.54
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.54
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[4,5-dichloro-6-(difluoromethyl)-3-pyridinyl]acetate
CID 134676981
ethyl 2-[5-(aminomethyl)-4-chloro-6-(difluoromethyl)-3-pyridinyl]acetate
CID 134684866
ethyl 2-[5-(bromomethyl)-4-chloro-2-(difluoromethyl)-3-pyridinyl]acetate
CID 134686280
ethyl 2-[5-bromo-6-(difluoromethyl)-4-methoxy-3-pyridinyl]acetate
CID 134684413
ethyl 2-[5-amino-3-bromo-2-(difluoromethyl)-4-pyridinyl]acetate
CID 134669258
ethyl 2-[4-chloro-2-(difluoromethyl)-5-fluoro-3-pyridinyl]acetate
CID 134674429
ethyl 2-[3-bromo-2-(difluoromethyl)-5-methyl-4-pyridinyl]acetate
CID 134675934
ethyl 2-[4-bromo-5-(difluoromethyl)-6-(trifluoromethyl)-3-pyridinyl]acetate
CID 134676322
ethyl 2-[5-(bromomethyl)-6-(difluoromethyl)-4-fluoro-3-pyridinyl]acetate
CID 133104427
ethyl 2-[3-(bromomethyl)-5-chloro-2-(difluoromethyl)-4-pyridinyl]acetate
CID 134686476
ethyl 2-[4-(chloromethyl)-6-(difluoromethyl)-5-hydroxy-3-pyridinyl]acetate
CID 133101951
[4-bromo-5-chloro-6-(difluoromethyl)-3-pyridinyl]methanol
CID 118845394

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-bromo-5-chloro-6-(difluoromethyl)-3-pyridinyl]acetate?
The IUPAC name of ethyl 2-[4-bromo-5-chloro-6-(difluoromethyl)-3-pyridinyl]acetate (CID 134674682) is ethyl 2-[4-bromo-5-chloro-6-(difluoromethyl)-3-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[4-bromo-5-chloro-6-(difluoromethyl)-3-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[4-bromo-5-chloro-6-(difluoromethyl)-3-pyridinyl]acetate is CCOC(=O)Cc1cnc(C(F)F)c(Cl)c1Br.
What is the InChIKey of ethyl 2-[4-bromo-5-chloro-6-(difluoromethyl)-3-pyridinyl]acetate?
The InChIKey is BKSIMTOBPNLRNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrClF2NO2/c1-2-17-6(16)3-5-4-15-9(10(13)14)8(12)7(5)11/h4,10H,2-3H2,1H3.
What are the key properties of ethyl 2-[4-bromo-5-chloro-6-(difluoromethyl)-3-pyridinyl]acetate?
ethyl 2-[4-bromo-5-chloro-6-(difluoromethyl)-3-pyridinyl]acetate has a molecular weight of 328.54 g/mol, XLogP of 3.54, 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-chloro-6-(difluoromethyl)-3-pyridinyl]acetate is sourced from PubChem (CID 134674682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).