ethyl 6-(bromomethyl)-2-cyano-4-(difluoromethyl)pyridine-3-carboxylate

C11H9BrF2N2O2 — CID 133107641

IUPACethyl 6-(bromomethyl)-2-cyano-4-(difluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1c(C(F)F)cc(CBr)nc1C#N
InChIInChI=1S/C11H9BrF2N2O2/c1-2-18-11(17)9-7(10(13)14)3-6(4-12)16-8(9)5-15/h3,10H,2,4H2,1H3
InChIKeyJOLRVIMXGJZKAF-UHFFFAOYSA-N
MW319.11 g/mol
LogP2.96
Rot. Bonds4

About ethyl 6-(bromomethyl)-2-cyano-4-(difluoromethyl)pyridine-3-carboxylate

ethyl 6-(bromomethyl)-2-cyano-4-(difluoromethyl)pyridine-3-carboxylate (PubChem CID 133107641) has the molecular formula C11H9BrF2N2O2 and a molecular weight of 319.11 g/mol. Its IUPAC name is ethyl 6-(bromomethyl)-2-cyano-4-(difluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-(bromomethyl)-2-cyano-4-(difluoromethyl)pyridine-3-carboxylate
PubChem CID133107641
Molecular FormulaC11H9BrF2N2O2
Molecular Weight319.11 g/mol
Exact Mass317.98
IUPAC Nameethyl 6-(bromomethyl)-2-cyano-4-(difluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1c(C(F)F)cc(CBr)nc1C#N
InChIInChI=1S/C11H9BrF2N2O2/c1-2-18-11(17)9-7(10(13)14)3-6(4-12)16-8(9)5-15/h3,10H,2,4H2,1H3
InChIKeyJOLRVIMXGJZKAF-UHFFFAOYSA-N
XLogP2.96
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.11
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-amino-6-(bromomethyl)-4-(difluoromethyl)pyridine-3-carboxylate
CID 134677189
ethyl 3-(bromomethyl)-6-cyano-5-(difluoromethyl)pyridine-2-carboxylate
CID 133107669
ethyl 4-(bromomethyl)-2-cyano-6-(difluoromethyl)benzoate
CID 134650659
ethyl 3-amino-6-(bromomethyl)-4-(difluoromethyl)pyridine-2-carboxylate
CID 134673743
ethyl 4-(aminomethyl)-2-cyano-6-(difluoromethyl)pyridine-3-carboxylate
CID 134686539
ethyl 3-bromo-2-cyano-5-(difluoromethyl)pyridine-4-carboxylate
CID 134677907
ethyl 6-cyano-5-(difluoromethyl)-3-fluoropyridine-2-carboxylate
CID 134685934
6-(bromomethyl)-4-(difluoromethyl)-3-methoxypyridine-2-carbonitrile
CID 130077962
ethyl 2-(bromomethyl)-4-(difluoromethyl)-6-fluoropyridine-3-carboxylate
CID 133104522
ethyl 2-[5-chloro-6-cyano-4-(difluoromethyl)-2-pyridinyl]acetate
CID 171029621
ethyl 2-(chloromethyl)-6-cyano-4-(difluoromethyl)pyridine-3-carboxylate
CID 133107022
ethyl 2-cyano-4-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxylate
CID 134673857

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(bromomethyl)-2-cyano-4-(difluoromethyl)pyridine-3-carboxylate?
The IUPAC name of ethyl 6-(bromomethyl)-2-cyano-4-(difluoromethyl)pyridine-3-carboxylate (CID 133107641) is ethyl 6-(bromomethyl)-2-cyano-4-(difluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-(bromomethyl)-2-cyano-4-(difluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-(bromomethyl)-2-cyano-4-(difluoromethyl)pyridine-3-carboxylate is CCOC(=O)c1c(C(F)F)cc(CBr)nc1C#N.
What is the InChIKey of ethyl 6-(bromomethyl)-2-cyano-4-(difluoromethyl)pyridine-3-carboxylate?
The InChIKey is JOLRVIMXGJZKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrF2N2O2/c1-2-18-11(17)9-7(10(13)14)3-6(4-12)16-8(9)5-15/h3,10H,2,4H2,1H3.
What are the key properties of ethyl 6-(bromomethyl)-2-cyano-4-(difluoromethyl)pyridine-3-carboxylate?
ethyl 6-(bromomethyl)-2-cyano-4-(difluoromethyl)pyridine-3-carboxylate has a molecular weight of 319.11 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(bromomethyl)-2-cyano-4-(difluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 133107641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).