ethyl 5-(bromomethyl)-2-(difluoromethyl)pyridine-3-carboxylate

C10H10BrF2NO2 — CID 130098245

IUPACethyl 5-(bromomethyl)-2-(difluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(CBr)cnc1C(F)F
InChIInChI=1S/C10H10BrF2NO2/c1-2-16-10(15)7-3-6(4-11)5-14-8(7)9(12)13/h3,5,9H,2,4H2,1H3
InChIKeyNFIMHEUZOCSURY-UHFFFAOYSA-N
MW294.10 g/mol
LogP3.09
Rot. Bonds4

About ethyl 5-(bromomethyl)-2-(difluoromethyl)pyridine-3-carboxylate

ethyl 5-(bromomethyl)-2-(difluoromethyl)pyridine-3-carboxylate (PubChem CID 130098245) has the molecular formula C10H10BrF2NO2 and a molecular weight of 294.10 g/mol. Its IUPAC name is ethyl 5-(bromomethyl)-2-(difluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(bromomethyl)-2-(difluoromethyl)pyridine-3-carboxylate
PubChem CID130098245
Molecular FormulaC10H10BrF2NO2
Molecular Weight294.10 g/mol
Exact Mass292.99
IUPAC Nameethyl 5-(bromomethyl)-2-(difluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(CBr)cnc1C(F)F
InChIInChI=1S/C10H10BrF2NO2/c1-2-16-10(15)7-3-6(4-11)5-14-8(7)9(12)13/h3,5,9H,2,4H2,1H3
InChIKeyNFIMHEUZOCSURY-UHFFFAOYSA-N
XLogP3.09
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.10
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

diethyl 5-(bromomethyl)pyridine-2,3-dicarboxylate
CID 141448737
ethyl 2-(difluoromethyl)-5-[[(1-methylcyclopropanecarbonyl)amino]methyl]pyridine-3-carboxylate
CID 118466710
ethyl 3-(bromomethyl)-2-(difluoromethyl)-5-hydroxypyridine-4-carboxylate
CID 133102339
ethyl 4-bromo-6-(difluoromethyl)-5-fluoropyridine-3-carboxylate
CID 134674253
ethyl 6-(bromomethyl)-2-(difluoromethyl)-3-fluoropyridine-4-carboxylate
CID 133104718
ethyl 3-bromo-5-(bromomethyl)-2-(difluoromethyl)pyridine-4-carboxylate
CID 134685320
ethyl 2-(difluoromethyl)-5-[3-(difluoromethyl)-4-fluorophenyl]pyridine-3-carboxylate
CID 155385717
ethyl 5-chloro-4-(chloromethyl)-6-(difluoromethyl)pyridine-3-carboxylate
CID 134674227
ethyl 6-(difluoromethyl)-5-hydroxy-4-methoxypyridine-3-carboxylate
CID 133103473
ethyl 6-bromo-5-(bromomethyl)-4-(difluoromethyl)pyridine-3-carboxylate
CID 134667767
ethyl 3-(bromomethyl)-6-(difluoromethyl)-5-iodopyridine-2-carboxylate
CID 133100576
ethyl 2-amino-5-ethylpyridine-3-carboxylate
CID 155887465

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(bromomethyl)-2-(difluoromethyl)pyridine-3-carboxylate?
The IUPAC name of ethyl 5-(bromomethyl)-2-(difluoromethyl)pyridine-3-carboxylate (CID 130098245) is ethyl 5-(bromomethyl)-2-(difluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-(bromomethyl)-2-(difluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-(bromomethyl)-2-(difluoromethyl)pyridine-3-carboxylate is CCOC(=O)c1cc(CBr)cnc1C(F)F.
What is the InChIKey of ethyl 5-(bromomethyl)-2-(difluoromethyl)pyridine-3-carboxylate?
The InChIKey is NFIMHEUZOCSURY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrF2NO2/c1-2-16-10(15)7-3-6(4-11)5-14-8(7)9(12)13/h3,5,9H,2,4H2,1H3.
What are the key properties of ethyl 5-(bromomethyl)-2-(difluoromethyl)pyridine-3-carboxylate?
ethyl 5-(bromomethyl)-2-(difluoromethyl)pyridine-3-carboxylate has a molecular weight of 294.10 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(bromomethyl)-2-(difluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 130098245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).