ethyl 3-(bromomethyl)-2-(difluoromethyl)-5-hydroxypyridine-4-carboxylate

C10H10BrF2NO3 — CID 133102339

IUPACethyl 3-(bromomethyl)-2-(difluoromethyl)-5-hydroxypyridine-4-carboxylate
SMILESCCOC(=O)c1c(O)cnc(C(F)F)c1CBr
InChIInChI=1S/C10H10BrF2NO3/c1-2-17-10(16)7-5(3-11)8(9(12)13)14-4-6(7)15/h4,9,15H,2-3H2,1H3
InChIKeyGOTADXZTUZLCTM-UHFFFAOYSA-N
MW310.09 g/mol
LogP2.80
Rot. Bonds4

About ethyl 3-(bromomethyl)-2-(difluoromethyl)-5-hydroxypyridine-4-carboxylate

ethyl 3-(bromomethyl)-2-(difluoromethyl)-5-hydroxypyridine-4-carboxylate (PubChem CID 133102339) has the molecular formula C10H10BrF2NO3 and a molecular weight of 310.09 g/mol. Its IUPAC name is ethyl 3-(bromomethyl)-2-(difluoromethyl)-5-hydroxypyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(bromomethyl)-2-(difluoromethyl)-5-hydroxypyridine-4-carboxylate
PubChem CID133102339
Molecular FormulaC10H10BrF2NO3
Molecular Weight310.09 g/mol
Exact Mass308.98
IUPAC Nameethyl 3-(bromomethyl)-2-(difluoromethyl)-5-hydroxypyridine-4-carboxylate
SMILESCCOC(=O)c1c(O)cnc(C(F)F)c1CBr
InChIInChI=1S/C10H10BrF2NO3/c1-2-17-10(16)7-5(3-11)8(9(12)13)14-4-6(7)15/h4,9,15H,2-3H2,1H3
InChIKeyGOTADXZTUZLCTM-UHFFFAOYSA-N
XLogP2.80
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.09
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(difluoromethyl)-3,5-dihydroxypyridine-4-carboxylate
CID 133093322
ethyl 3-bromo-5-(bromomethyl)-2-(difluoromethyl)pyridine-4-carboxylate
CID 134685320
ethyl 3-(bromomethyl)-5-hydroxy-2-(trifluoromethoxy)pyridine-4-carboxylate
CID 134664441
ethyl 5-(bromomethyl)-2-(difluoromethyl)pyridine-3-carboxylate
CID 130098245
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 3-bromo-5-chloro-2-(difluoromethyl)pyridine-4-carboxylate
CID 134668722
methyl 2-[4-(bromomethyl)-2-(difluoromethyl)-5-hydroxy-3-pyridinyl]acetate
CID 133102752
ethyl 4-(aminomethyl)-2-(difluoromethyl)-5-fluoropyridine-3-carboxylate
CID 133104245
ethyl 3-(aminomethyl)-2-(difluoromethyl)-5-(trifluoromethyl)pyridine-4-carboxylate
CID 133084611
ethyl 5-(aminomethyl)-2-(difluoromethyl)-3-methylpyridine-4-carboxylate
CID 133084245
ethyl 5-(bromomethyl)-4-(difluoromethyl)-2-fluoropyridine-3-carboxylate
CID 133103882

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(bromomethyl)-2-(difluoromethyl)-5-hydroxypyridine-4-carboxylate?
The IUPAC name of ethyl 3-(bromomethyl)-2-(difluoromethyl)-5-hydroxypyridine-4-carboxylate (CID 133102339) is ethyl 3-(bromomethyl)-2-(difluoromethyl)-5-hydroxypyridine-4-carboxylate.
What is the SMILES notation for ethyl 3-(bromomethyl)-2-(difluoromethyl)-5-hydroxypyridine-4-carboxylate?
The canonical SMILES for ethyl 3-(bromomethyl)-2-(difluoromethyl)-5-hydroxypyridine-4-carboxylate is CCOC(=O)c1c(O)cnc(C(F)F)c1CBr.
What is the InChIKey of ethyl 3-(bromomethyl)-2-(difluoromethyl)-5-hydroxypyridine-4-carboxylate?
The InChIKey is GOTADXZTUZLCTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrF2NO3/c1-2-17-10(16)7-5(3-11)8(9(12)13)14-4-6(7)15/h4,9,15H,2-3H2,1H3.
What are the key properties of ethyl 3-(bromomethyl)-2-(difluoromethyl)-5-hydroxypyridine-4-carboxylate?
ethyl 3-(bromomethyl)-2-(difluoromethyl)-5-hydroxypyridine-4-carboxylate has a molecular weight of 310.09 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(bromomethyl)-2-(difluoromethyl)-5-hydroxypyridine-4-carboxylate is sourced from PubChem (CID 133102339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).