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

C11H12BrF2NO3 — CID 134684413

IUPACethyl 2-[5-bromo-6-(difluoromethyl)-4-methoxy-3-pyridinyl]acetate
SMILESCCOC(=O)Cc1cnc(C(F)F)c(Br)c1OC
InChIInChI=1S/C11H12BrF2NO3/c1-3-18-7(16)4-6-5-15-9(11(13)14)8(12)10(6)17-2/h5,11H,3-4H2,1-2H3
InChIKeyCOVKGEXYFCTHJG-UHFFFAOYSA-N
MW324.12 g/mol
LogP2.90
Rot. Bonds5

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

ethyl 2-[5-bromo-6-(difluoromethyl)-4-methoxy-3-pyridinyl]acetate (PubChem CID 134684413) has the molecular formula C11H12BrF2NO3 and a molecular weight of 324.12 g/mol. Its IUPAC name is ethyl 2-[5-bromo-6-(difluoromethyl)-4-methoxy-3-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-bromo-6-(difluoromethyl)-4-methoxy-3-pyridinyl]acetate
PubChem CID134684413
Molecular FormulaC11H12BrF2NO3
Molecular Weight324.12 g/mol
Exact Mass323.00
IUPAC Nameethyl 2-[5-bromo-6-(difluoromethyl)-4-methoxy-3-pyridinyl]acetate
SMILESCCOC(=O)Cc1cnc(C(F)F)c(Br)c1OC
InChIInChI=1S/C11H12BrF2NO3/c1-3-18-7(16)4-6-5-15-9(11(13)14)8(12)10(6)17-2/h5,11H,3-4H2,1-2H3
InChIKeyCOVKGEXYFCTHJG-UHFFFAOYSA-N
XLogP2.90
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.12
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[4-amino-6-(difluoromethyl)-5-methoxy-3-pyridinyl]acetate
CID 134683801
ethyl 2-[4-bromo-5-chloro-6-(difluoromethyl)-3-pyridinyl]acetate
CID 134674682
ethyl 2-[5-amino-2-(difluoromethyl)-4-methoxy-3-pyridinyl]acetate
CID 134683817
ethyl 2-[5-amino-3-bromo-2-(difluoromethyl)-4-pyridinyl]acetate
CID 134669258
ethyl 2-[2-(difluoromethyl)-4-methoxy-5-methyl-3-pyridinyl]acetate
CID 133099799
ethyl 2-[3-bromo-2-(difluoromethyl)-5-methyl-4-pyridinyl]acetate
CID 134675934
ethyl 2-[4,5-dichloro-6-(difluoromethyl)-3-pyridinyl]acetate
CID 134676981
2-[4-bromo-6-(difluoromethyl)-5-methoxy-3-pyridinyl]acetic acid
CID 118805918
ethyl 2-[5-(aminomethyl)-4-chloro-6-(difluoromethyl)-3-pyridinyl]acetate
CID 134684866
ethyl 2-[5-(bromomethyl)-6-(difluoromethyl)-4-fluoro-3-pyridinyl]acetate
CID 133104427
methyl 2-[4,5-dibromo-6-(difluoromethyl)-3-pyridinyl]acetate
CID 134673471
ethyl 2-[5-(bromomethyl)-4-chloro-2-(difluoromethyl)-3-pyridinyl]acetate
CID 134686280

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-bromo-6-(difluoromethyl)-4-methoxy-3-pyridinyl]acetate?
The IUPAC name of ethyl 2-[5-bromo-6-(difluoromethyl)-4-methoxy-3-pyridinyl]acetate (CID 134684413) is ethyl 2-[5-bromo-6-(difluoromethyl)-4-methoxy-3-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[5-bromo-6-(difluoromethyl)-4-methoxy-3-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[5-bromo-6-(difluoromethyl)-4-methoxy-3-pyridinyl]acetate is CCOC(=O)Cc1cnc(C(F)F)c(Br)c1OC.
What is the InChIKey of ethyl 2-[5-bromo-6-(difluoromethyl)-4-methoxy-3-pyridinyl]acetate?
The InChIKey is COVKGEXYFCTHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrF2NO3/c1-3-18-7(16)4-6-5-15-9(11(13)14)8(12)10(6)17-2/h5,11H,3-4H2,1-2H3.
What are the key properties of ethyl 2-[5-bromo-6-(difluoromethyl)-4-methoxy-3-pyridinyl]acetate?
ethyl 2-[5-bromo-6-(difluoromethyl)-4-methoxy-3-pyridinyl]acetate has a molecular weight of 324.12 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-bromo-6-(difluoromethyl)-4-methoxy-3-pyridinyl]acetate is sourced from PubChem (CID 134684413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).