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

C11H12BrF2NO2 — CID 134673251

IUPACethyl 2-[2-(bromomethyl)-6-(difluoromethyl)-4-pyridinyl]acetate
SMILESCCOC(=O)Cc1cc(CBr)nc(C(F)F)c1
InChIInChI=1S/C11H12BrF2NO2/c1-2-17-10(16)5-7-3-8(6-12)15-9(4-7)11(13)14/h3-4,11H,2,5-6H2,1H3
InChIKeyLBMDIJPOHIYWHC-UHFFFAOYSA-N
MW308.12 g/mol
LogP3.02
Rot. Bonds5

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

ethyl 2-[2-(bromomethyl)-6-(difluoromethyl)-4-pyridinyl]acetate (PubChem CID 134673251) has the molecular formula C11H12BrF2NO2 and a molecular weight of 308.12 g/mol. Its IUPAC name is ethyl 2-[2-(bromomethyl)-6-(difluoromethyl)-4-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(bromomethyl)-6-(difluoromethyl)-4-pyridinyl]acetate
PubChem CID134673251
Molecular FormulaC11H12BrF2NO2
Molecular Weight308.12 g/mol
Exact Mass307.00
IUPAC Nameethyl 2-[2-(bromomethyl)-6-(difluoromethyl)-4-pyridinyl]acetate
SMILESCCOC(=O)Cc1cc(CBr)nc(C(F)F)c1
InChIInChI=1S/C11H12BrF2NO2/c1-2-17-10(16)5-7-3-8(6-12)15-9(4-7)11(13)14/h3-4,11H,2,5-6H2,1H3
InChIKeyLBMDIJPOHIYWHC-UHFFFAOYSA-N
XLogP3.02
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.12
LogP ≤ 53.02
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 2-[2-(difluoromethyl)-6-iodo-4-pyridinyl]acetate
CID 134673422
2-[2-(bromomethyl)-6-(difluoromethyl)-4-pyridinyl]acetic acid
CID 118855110
ethyl 2-[3-bromo-6-(bromomethyl)-2-(difluoromethyl)-4-pyridinyl]acetate
CID 134684386
ethyl 2-[4-bromo-6-(bromomethyl)-2-(difluoromethyl)-3-pyridinyl]acetate
CID 134684376
ethyl 2-[2-(bromomethyl)-3-chloro-6-(difluoromethyl)-4-pyridinyl]acetate
CID 134674555
ethyl 2-[4-bromo-6-(bromomethyl)-3-(difluoromethyl)-2-pyridinyl]acetate
CID 134673591
ethyl 2-[2,4-dibromo-6-(difluoromethyl)-3-pyridinyl]acetate
CID 134676450
ethyl 2-[2-(bromomethyl)-3-cyano-6-(difluoromethyl)-4-pyridinyl]acetate
CID 133106708
ethyl 2-[4-(bromomethyl)-6-(difluoromethyl)-5-fluoro-2-pyridinyl]acetate
CID 133104625
ethyl 2-[4-(bromomethyl)-6-(difluoromethyl)-2-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134682292
ethyl 2-[4-bromo-6-(difluoromethyl)-3-pyridinyl]acetate
CID 134672940
ethyl 2-[6-(difluoromethyl)-4-fluoro-2-methyl-3-pyridinyl]acetate
CID 133104991

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(bromomethyl)-6-(difluoromethyl)-4-pyridinyl]acetate?
The IUPAC name of ethyl 2-[2-(bromomethyl)-6-(difluoromethyl)-4-pyridinyl]acetate (CID 134673251) is ethyl 2-[2-(bromomethyl)-6-(difluoromethyl)-4-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[2-(bromomethyl)-6-(difluoromethyl)-4-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[2-(bromomethyl)-6-(difluoromethyl)-4-pyridinyl]acetate is CCOC(=O)Cc1cc(CBr)nc(C(F)F)c1.
What is the InChIKey of ethyl 2-[2-(bromomethyl)-6-(difluoromethyl)-4-pyridinyl]acetate?
The InChIKey is LBMDIJPOHIYWHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrF2NO2/c1-2-17-10(16)5-7-3-8(6-12)15-9(4-7)11(13)14/h3-4,11H,2,5-6H2,1H3.
What are the key properties of ethyl 2-[2-(bromomethyl)-6-(difluoromethyl)-4-pyridinyl]acetate?
ethyl 2-[2-(bromomethyl)-6-(difluoromethyl)-4-pyridinyl]acetate has a molecular weight of 308.12 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(bromomethyl)-6-(difluoromethyl)-4-pyridinyl]acetate is sourced from PubChem (CID 134673251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).