ethyl 4-(bromomethyl)-3-cyano-5-(difluoromethyl)pyridine-2-carboxylate

C11H9BrF2N2O2 — CID 133107850

IUPACethyl 4-(bromomethyl)-3-cyano-5-(difluoromethyl)pyridine-2-carboxylate
SMILESCCOC(=O)c1ncc(C(F)F)c(CBr)c1C#N
InChIInChI=1S/C11H9BrF2N2O2/c1-2-18-11(17)9-7(4-15)6(3-12)8(5-16-9)10(13)14/h5,10H,2-3H2,1H3
InChIKeyDIWOWJFJKIQTSD-UHFFFAOYSA-N
MW319.11 g/mol
LogP2.96
Rot. Bonds4

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

ethyl 4-(bromomethyl)-3-cyano-5-(difluoromethyl)pyridine-2-carboxylate (PubChem CID 133107850) has the molecular formula C11H9BrF2N2O2 and a molecular weight of 319.11 g/mol. Its IUPAC name is ethyl 4-(bromomethyl)-3-cyano-5-(difluoromethyl)pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(bromomethyl)-3-cyano-5-(difluoromethyl)pyridine-2-carboxylate
PubChem CID133107850
Molecular FormulaC11H9BrF2N2O2
Molecular Weight319.11 g/mol
Exact Mass317.98
IUPAC Nameethyl 4-(bromomethyl)-3-cyano-5-(difluoromethyl)pyridine-2-carboxylate
SMILESCCOC(=O)c1ncc(C(F)F)c(CBr)c1C#N
InChIInChI=1S/C11H9BrF2N2O2/c1-2-18-11(17)9-7(4-15)6(3-12)8(5-16-9)10(13)14/h5,10H,2-3H2,1H3
InChIKeyDIWOWJFJKIQTSD-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 3-bromo-4-cyano-5-(difluoromethyl)pyridine-2-carboxylate
CID 134677909
ethyl 2-[3-(bromomethyl)-4-cyano-5-(difluoromethyl)-2-pyridinyl]acetate
CID 133106722
ethyl 4-cyano-3-(difluoromethyl)-5-methoxypyridine-2-carboxylate
CID 134685125
4-(bromomethyl)-5-(difluoromethyl)-2-methoxypyridine-3-carbonitrile
CID 130077991
ethyl 3-bromo-5-(difluoromethyl)-4-fluoropyridine-2-carboxylate
CID 134678035
ethyl 5-(chloromethyl)-4-cyano-3-(difluoromethyl)pyridine-2-carboxylate
CID 133107206
ethyl 3-(bromomethyl)-6-cyano-5-(difluoromethyl)pyridine-2-carboxylate
CID 133107669
ethyl 4-cyano-3-(difluoromethyl)-5-(trifluoromethyl)pyridine-2-carboxylate
CID 133106098
ethyl 3-amino-4-(chloromethyl)-5-(difluoromethyl)pyridine-2-carboxylate
CID 134684919
ethyl 3-bromo-5-cyano-4-(difluoromethyl)pyridine-2-carboxylate
CID 134668069
ethyl 6-chloro-3-cyano-4-(difluoromethyl)pyridine-2-carboxylate
CID 134674106
ethyl 2-[2-bromo-4-cyano-5-(difluoromethyl)-3-pyridinyl]acetate
CID 134675175

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(bromomethyl)-3-cyano-5-(difluoromethyl)pyridine-2-carboxylate?
The IUPAC name of ethyl 4-(bromomethyl)-3-cyano-5-(difluoromethyl)pyridine-2-carboxylate (CID 133107850) is ethyl 4-(bromomethyl)-3-cyano-5-(difluoromethyl)pyridine-2-carboxylate.
What is the SMILES notation for ethyl 4-(bromomethyl)-3-cyano-5-(difluoromethyl)pyridine-2-carboxylate?
The canonical SMILES for ethyl 4-(bromomethyl)-3-cyano-5-(difluoromethyl)pyridine-2-carboxylate is CCOC(=O)c1ncc(C(F)F)c(CBr)c1C#N.
What is the InChIKey of ethyl 4-(bromomethyl)-3-cyano-5-(difluoromethyl)pyridine-2-carboxylate?
The InChIKey is DIWOWJFJKIQTSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrF2N2O2/c1-2-18-11(17)9-7(4-15)6(3-12)8(5-16-9)10(13)14/h5,10H,2-3H2,1H3.
What are the key properties of ethyl 4-(bromomethyl)-3-cyano-5-(difluoromethyl)pyridine-2-carboxylate?
ethyl 4-(bromomethyl)-3-cyano-5-(difluoromethyl)pyridine-2-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 4-(bromomethyl)-3-cyano-5-(difluoromethyl)pyridine-2-carboxylate is sourced from PubChem (CID 133107850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).