ethyl 2-[2-(bromomethyl)-3-cyano-6-(difluoromethyl)-4-pyridinyl]acetate

C12H11BrF2N2O2 — CID 133106708

IUPACethyl 2-[2-(bromomethyl)-3-cyano-6-(difluoromethyl)-4-pyridinyl]acetate
SMILESCCOC(=O)Cc1cc(C(F)F)nc(CBr)c1C#N
InChIInChI=1S/C12H11BrF2N2O2/c1-2-19-11(18)4-7-3-9(12(14)15)17-10(5-13)8(7)6-16/h3,12H,2,4-5H2,1H3
InChIKeyDEKUBEDBALXQNG-UHFFFAOYSA-N
MW333.13 g/mol
LogP2.89
Rot. Bonds5

About ethyl 2-[2-(bromomethyl)-3-cyano-6-(difluoromethyl)-4-pyridinyl]acetate

ethyl 2-[2-(bromomethyl)-3-cyano-6-(difluoromethyl)-4-pyridinyl]acetate (PubChem CID 133106708) has the molecular formula C12H11BrF2N2O2 and a molecular weight of 333.13 g/mol. Its IUPAC name is ethyl 2-[2-(bromomethyl)-3-cyano-6-(difluoromethyl)-4-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(bromomethyl)-3-cyano-6-(difluoromethyl)-4-pyridinyl]acetate
PubChem CID133106708
Molecular FormulaC12H11BrF2N2O2
Molecular Weight333.13 g/mol
Exact Mass332.00
IUPAC Nameethyl 2-[2-(bromomethyl)-3-cyano-6-(difluoromethyl)-4-pyridinyl]acetate
SMILESCCOC(=O)Cc1cc(C(F)F)nc(CBr)c1C#N
InChIInChI=1S/C12H11BrF2N2O2/c1-2-19-11(18)4-7-3-9(12(14)15)17-10(5-13)8(7)6-16/h3,12H,2,4-5H2,1H3
InChIKeyDEKUBEDBALXQNG-UHFFFAOYSA-N
XLogP2.89
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.13
LogP ≤ 52.89
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-[2-(bromomethyl)-3-chloro-6-(difluoromethyl)-4-pyridinyl]acetate
CID 134674555
ethyl 2-[2-cyano-6-(difluoromethyl)-3-methyl-4-pyridinyl]acetate
CID 134684145
ethyl 2-[4-cyano-6-(difluoromethyl)-3-methoxy-2-pyridinyl]acetate
CID 133107798
2-(bromomethyl)-3-cyano-6-(difluoromethyl)pyridine-4-carboxylic acid
CID 130078991
ethyl 2-[2-cyano-5-(difluoromethyl)-3-ethylphenyl]acetate
CID 134614971
ethyl 2-[4-(bromomethyl)-2-cyano-3-(difluoromethyl)phenyl]acetate
CID 134652609
methyl 2-[2-bromo-3-cyano-6-(difluoromethyl)-4-pyridinyl]acetate
CID 171029553
ethyl 2-[3-(bromomethyl)-4-cyano-5-(difluoromethyl)-2-pyridinyl]acetate
CID 133106722
ethyl 2-[2-(bromomethyl)-6-(difluoromethyl)-4-pyridinyl]acetate
CID 134673251
ethyl 2-[4-(bromomethyl)-6-(difluoromethyl)-2-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134682292
2-[2-(chloromethyl)-3-cyano-6-(difluoromethyl)-4-pyridinyl]acetic acid
CID 118821254
ethyl 2-[6-amino-2-(bromomethyl)-5-(difluoromethyl)-3-pyridinyl]acetate
CID 134684024

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(bromomethyl)-3-cyano-6-(difluoromethyl)-4-pyridinyl]acetate?
The IUPAC name of ethyl 2-[2-(bromomethyl)-3-cyano-6-(difluoromethyl)-4-pyridinyl]acetate (CID 133106708) is ethyl 2-[2-(bromomethyl)-3-cyano-6-(difluoromethyl)-4-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[2-(bromomethyl)-3-cyano-6-(difluoromethyl)-4-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[2-(bromomethyl)-3-cyano-6-(difluoromethyl)-4-pyridinyl]acetate is CCOC(=O)Cc1cc(C(F)F)nc(CBr)c1C#N.
What is the InChIKey of ethyl 2-[2-(bromomethyl)-3-cyano-6-(difluoromethyl)-4-pyridinyl]acetate?
The InChIKey is DEKUBEDBALXQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrF2N2O2/c1-2-19-11(18)4-7-3-9(12(14)15)17-10(5-13)8(7)6-16/h3,12H,2,4-5H2,1H3.
What are the key properties of ethyl 2-[2-(bromomethyl)-3-cyano-6-(difluoromethyl)-4-pyridinyl]acetate?
ethyl 2-[2-(bromomethyl)-3-cyano-6-(difluoromethyl)-4-pyridinyl]acetate has a molecular weight of 333.13 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(bromomethyl)-3-cyano-6-(difluoromethyl)-4-pyridinyl]acetate is sourced from PubChem (CID 133106708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).