ethyl 3-bromo-5-chloro-2-(difluoromethyl)pyridine-4-carboxylate

C9H7BrClF2NO2 — CID 134668722

IUPACethyl 3-bromo-5-chloro-2-(difluoromethyl)pyridine-4-carboxylate
SMILESCCOC(=O)c1c(Cl)cnc(C(F)F)c1Br
InChIInChI=1S/C9H7BrClF2NO2/c1-2-16-9(15)5-4(11)3-14-7(6(5)10)8(12)13/h3,8H,2H2,1H3
InChIKeyZRGTWAVMAQBLDL-UHFFFAOYSA-N
MW314.51 g/mol
LogP3.61
Rot. Bonds3

About ethyl 3-bromo-5-chloro-2-(difluoromethyl)pyridine-4-carboxylate

ethyl 3-bromo-5-chloro-2-(difluoromethyl)pyridine-4-carboxylate (PubChem CID 134668722) has the molecular formula C9H7BrClF2NO2 and a molecular weight of 314.51 g/mol. Its IUPAC name is ethyl 3-bromo-5-chloro-2-(difluoromethyl)pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-bromo-5-chloro-2-(difluoromethyl)pyridine-4-carboxylate
PubChem CID134668722
Molecular FormulaC9H7BrClF2NO2
Molecular Weight314.51 g/mol
Exact Mass312.93
IUPAC Nameethyl 3-bromo-5-chloro-2-(difluoromethyl)pyridine-4-carboxylate
SMILESCCOC(=O)c1c(Cl)cnc(C(F)F)c1Br
InChIInChI=1S/C9H7BrClF2NO2/c1-2-16-9(15)5-4(11)3-14-7(6(5)10)8(12)13/h3,8H,2H2,1H3
InChIKeyZRGTWAVMAQBLDL-UHFFFAOYSA-N
XLogP3.61
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.51
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-bromo-5-(bromomethyl)-2-(difluoromethyl)pyridine-4-carboxylate
CID 134685320
ethyl 5-amino-4-chloro-2-(difluoromethyl)pyridine-3-carboxylate
CID 134673659
ethyl 4-chloro-2-(difluoromethyl)-5-fluoropyridine-3-carboxylate
CID 134672013
ethyl 5-chloro-3-(difluoromethyl)-2-methoxypyridine-4-carboxylate
CID 134674440
ethyl 4-chloro-2-(difluoromethyl)-5-methoxypyridine-3-carboxylate
CID 134684705
ethyl 4-bromo-6-(difluoromethyl)-5-fluoropyridine-3-carboxylate
CID 134674253
ethyl 4-chloro-2-(difluoromethyl)-5-(trifluoromethyl)pyridine-3-carboxylate
CID 134675027
ethyl 2-(difluoromethyl)-3,5-dihydroxypyridine-4-carboxylate
CID 133093322
ethyl 2,4-dibromo-5-(difluoromethyl)pyridine-3-carboxylate
CID 134683196
ethyl 4-(aminomethyl)-2-(difluoromethyl)-5-fluoropyridine-3-carboxylate
CID 133104245
ethyl 2-[4-bromo-5-chloro-6-(difluoromethyl)-3-pyridinyl]acetate
CID 134674682
ethyl 5-(aminomethyl)-2-(difluoromethyl)-3-methylpyridine-4-carboxylate
CID 133084245

Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-5-chloro-2-(difluoromethyl)pyridine-4-carboxylate?
The IUPAC name of ethyl 3-bromo-5-chloro-2-(difluoromethyl)pyridine-4-carboxylate (CID 134668722) is ethyl 3-bromo-5-chloro-2-(difluoromethyl)pyridine-4-carboxylate.
What is the SMILES notation for ethyl 3-bromo-5-chloro-2-(difluoromethyl)pyridine-4-carboxylate?
The canonical SMILES for ethyl 3-bromo-5-chloro-2-(difluoromethyl)pyridine-4-carboxylate is CCOC(=O)c1c(Cl)cnc(C(F)F)c1Br.
What is the InChIKey of ethyl 3-bromo-5-chloro-2-(difluoromethyl)pyridine-4-carboxylate?
The InChIKey is ZRGTWAVMAQBLDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrClF2NO2/c1-2-16-9(15)5-4(11)3-14-7(6(5)10)8(12)13/h3,8H,2H2,1H3.
What are the key properties of ethyl 3-bromo-5-chloro-2-(difluoromethyl)pyridine-4-carboxylate?
ethyl 3-bromo-5-chloro-2-(difluoromethyl)pyridine-4-carboxylate has a molecular weight of 314.51 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-5-chloro-2-(difluoromethyl)pyridine-4-carboxylate is sourced from PubChem (CID 134668722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).