ethyl 3-(bromomethyl)-5-(difluoromethyl)pyridine-4-carboxylate

C10H10BrF2NO2 — CID 130098237

IUPACethyl 3-(bromomethyl)-5-(difluoromethyl)pyridine-4-carboxylate
SMILESCCOC(=O)c1c(CBr)cncc1C(F)F
InChIInChI=1S/C10H10BrF2NO2/c1-2-16-10(15)8-6(3-11)4-14-5-7(8)9(12)13/h4-5,9H,2-3H2,1H3
InChIKeyOKCLZQUQEQZBHZ-UHFFFAOYSA-N
MW294.10 g/mol
LogP3.09
Rot. Bonds4

About ethyl 3-(bromomethyl)-5-(difluoromethyl)pyridine-4-carboxylate

ethyl 3-(bromomethyl)-5-(difluoromethyl)pyridine-4-carboxylate (PubChem CID 130098237) has the molecular formula C10H10BrF2NO2 and a molecular weight of 294.10 g/mol. Its IUPAC name is ethyl 3-(bromomethyl)-5-(difluoromethyl)pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(bromomethyl)-5-(difluoromethyl)pyridine-4-carboxylate
PubChem CID130098237
Molecular FormulaC10H10BrF2NO2
Molecular Weight294.10 g/mol
Exact Mass292.99
IUPAC Nameethyl 3-(bromomethyl)-5-(difluoromethyl)pyridine-4-carboxylate
SMILESCCOC(=O)c1c(CBr)cncc1C(F)F
InChIInChI=1S/C10H10BrF2NO2/c1-2-16-10(15)8-6(3-11)4-14-5-7(8)9(12)13/h4-5,9H,2-3H2,1H3
InChIKeyOKCLZQUQEQZBHZ-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

ethyl 3-bromo-5-(bromomethyl)-2-(difluoromethyl)pyridine-4-carboxylate
CID 134685320
ethyl 6-amino-4-(bromomethyl)-2-(difluoromethyl)pyridine-3-carboxylate
CID 134683777
ethyl 5-(bromomethyl)-4-(difluoromethyl)-2-fluoropyridine-3-carboxylate
CID 133103882
ethyl 2-[4-amino-5-(difluoromethyl)-3-pyridinyl]acetate
CID 134672783
ethyl 2,4-dibromo-5-(difluoromethyl)pyridine-3-carboxylate
CID 134683196
ethyl 2-bromo-5-(difluoromethyl)-3-methoxypyridine-4-carboxylate
CID 134685048
ethyl 2-bromo-4-(bromomethyl)-6-(difluoromethyl)pyridine-3-carboxylate
CID 134662497
ethyl 2-amino-6-(bromomethyl)-4-(difluoromethyl)pyridine-3-carboxylate
CID 134677189
ethyl 2-(bromomethyl)-4-(difluoromethyl)-6-fluoropyridine-3-carboxylate
CID 133104522
ethyl 6-bromo-3-(bromomethyl)-5-(difluoromethyl)pyridine-2-carboxylate
CID 134671978
ethyl 3-(bromomethyl)-2-(difluoromethyl)-5-hydroxypyridine-4-carboxylate
CID 133102339
ethyl 4-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylate
CID 130098444

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(bromomethyl)-5-(difluoromethyl)pyridine-4-carboxylate?
The IUPAC name of ethyl 3-(bromomethyl)-5-(difluoromethyl)pyridine-4-carboxylate (CID 130098237) is ethyl 3-(bromomethyl)-5-(difluoromethyl)pyridine-4-carboxylate.
What is the SMILES notation for ethyl 3-(bromomethyl)-5-(difluoromethyl)pyridine-4-carboxylate?
The canonical SMILES for ethyl 3-(bromomethyl)-5-(difluoromethyl)pyridine-4-carboxylate is CCOC(=O)c1c(CBr)cncc1C(F)F.
What is the InChIKey of ethyl 3-(bromomethyl)-5-(difluoromethyl)pyridine-4-carboxylate?
The InChIKey is OKCLZQUQEQZBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrF2NO2/c1-2-16-10(15)8-6(3-11)4-14-5-7(8)9(12)13/h4-5,9H,2-3H2,1H3.
What are the key properties of ethyl 3-(bromomethyl)-5-(difluoromethyl)pyridine-4-carboxylate?
ethyl 3-(bromomethyl)-5-(difluoromethyl)pyridine-4-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 3-(bromomethyl)-5-(difluoromethyl)pyridine-4-carboxylate is sourced from PubChem (CID 130098237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).