ethyl 3-bromo-5-(difluoromethyl)-4-fluoropyridine-2-carboxylate

C9H7BrF3NO2 — CID 134678035

IUPACethyl 3-bromo-5-(difluoromethyl)-4-fluoropyridine-2-carboxylate
SMILESCCOC(=O)c1ncc(C(F)F)c(F)c1Br
InChIInChI=1S/C9H7BrF3NO2/c1-2-16-9(15)7-5(10)6(11)4(3-14-7)8(12)13/h3,8H,2H2,1H3
InChIKeyJHMOYXGJUHNITQ-UHFFFAOYSA-N
MW298.06 g/mol
LogP3.10
Rot. Bonds3

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

ethyl 3-bromo-5-(difluoromethyl)-4-fluoropyridine-2-carboxylate (PubChem CID 134678035) has the molecular formula C9H7BrF3NO2 and a molecular weight of 298.06 g/mol. Its IUPAC name is ethyl 3-bromo-5-(difluoromethyl)-4-fluoropyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-bromo-5-(difluoromethyl)-4-fluoropyridine-2-carboxylate
PubChem CID134678035
Molecular FormulaC9H7BrF3NO2
Molecular Weight298.06 g/mol
Exact Mass296.96
IUPAC Nameethyl 3-bromo-5-(difluoromethyl)-4-fluoropyridine-2-carboxylate
SMILESCCOC(=O)c1ncc(C(F)F)c(F)c1Br
InChIInChI=1S/C9H7BrF3NO2/c1-2-16-9(15)7-5(10)6(11)4(3-14-7)8(12)13/h3,8H,2H2,1H3
InChIKeyJHMOYXGJUHNITQ-UHFFFAOYSA-N
XLogP3.10
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.06
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 5-(difluoromethyl)-3-fluoro-4-methylpyridine-2-carboxylate
CID 133105445
ethyl 3-bromo-4-cyano-5-(difluoromethyl)pyridine-2-carboxylate
CID 134677909
ethyl 3-bromo-5-(bromomethyl)-4-(difluoromethyl)pyridine-2-carboxylate
CID 134662507
ethyl 3-amino-5-(difluoromethyl)-4-methylpyridine-2-carboxylate
CID 134673817
ethyl 2,4-dibromo-5-(difluoromethyl)pyridine-3-carboxylate
CID 134683196
ethyl 3-bromo-5-cyano-4-(difluoromethyl)pyridine-2-carboxylate
CID 134668069
ethyl 5-amino-4-(difluoromethyl)-3-fluoropyridine-2-carboxylate
CID 134675966
ethyl 5-(bromomethyl)-4-(difluoromethyl)-3-fluoropyridine-2-carboxylate
CID 133103881
ethyl 5-(bromomethyl)-3-(difluoromethyl)-4-fluoropyridine-2-carboxylate
CID 133103884
methyl 4-amino-3-bromo-5-(difluoromethyl)pyridine-2-carboxylate
CID 130102191
ethyl 2-(aminomethyl)-5-(difluoromethyl)-4-fluoropyridine-3-carboxylate
CID 133104158
ethyl 4-bromo-6-(difluoromethyl)-5-fluoropyridine-3-carboxylate
CID 134674253

Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-5-(difluoromethyl)-4-fluoropyridine-2-carboxylate?
The IUPAC name of ethyl 3-bromo-5-(difluoromethyl)-4-fluoropyridine-2-carboxylate (CID 134678035) is ethyl 3-bromo-5-(difluoromethyl)-4-fluoropyridine-2-carboxylate.
What is the SMILES notation for ethyl 3-bromo-5-(difluoromethyl)-4-fluoropyridine-2-carboxylate?
The canonical SMILES for ethyl 3-bromo-5-(difluoromethyl)-4-fluoropyridine-2-carboxylate is CCOC(=O)c1ncc(C(F)F)c(F)c1Br.
What is the InChIKey of ethyl 3-bromo-5-(difluoromethyl)-4-fluoropyridine-2-carboxylate?
The InChIKey is JHMOYXGJUHNITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrF3NO2/c1-2-16-9(15)7-5(10)6(11)4(3-14-7)8(12)13/h3,8H,2H2,1H3.
What are the key properties of ethyl 3-bromo-5-(difluoromethyl)-4-fluoropyridine-2-carboxylate?
ethyl 3-bromo-5-(difluoromethyl)-4-fluoropyridine-2-carboxylate has a molecular weight of 298.06 g/mol, XLogP of 3.10, 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-(difluoromethyl)-4-fluoropyridine-2-carboxylate is sourced from PubChem (CID 134678035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).