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

C11H11Br2F2NO2 — CID 134684386

IUPACethyl 2-[3-bromo-6-(bromomethyl)-2-(difluoromethyl)-4-pyridinyl]acetate
SMILESCCOC(=O)Cc1cc(CBr)nc(C(F)F)c1Br
InChIInChI=1S/C11H11Br2F2NO2/c1-2-18-8(17)4-6-3-7(5-12)16-10(9(6)13)11(14)15/h3,11H,2,4-5H2,1H3
InChIKeyMKSXAMWYMVMAJA-UHFFFAOYSA-N
MW387.02 g/mol
LogP3.78
Rot. Bonds5

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

ethyl 2-[3-bromo-6-(bromomethyl)-2-(difluoromethyl)-4-pyridinyl]acetate (PubChem CID 134684386) has the molecular formula C11H11Br2F2NO2 and a molecular weight of 387.02 g/mol. Its IUPAC name is ethyl 2-[3-bromo-6-(bromomethyl)-2-(difluoromethyl)-4-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-bromo-6-(bromomethyl)-2-(difluoromethyl)-4-pyridinyl]acetate
PubChem CID134684386
Molecular FormulaC11H11Br2F2NO2
Molecular Weight387.02 g/mol
Exact Mass384.91
IUPAC Nameethyl 2-[3-bromo-6-(bromomethyl)-2-(difluoromethyl)-4-pyridinyl]acetate
SMILESCCOC(=O)Cc1cc(CBr)nc(C(F)F)c1Br
InChIInChI=1S/C11H11Br2F2NO2/c1-2-18-8(17)4-6-3-7(5-12)16-10(9(6)13)11(14)15/h3,11H,2,4-5H2,1H3
InChIKeyMKSXAMWYMVMAJA-UHFFFAOYSA-N
XLogP3.78
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.02
LogP ≤ 53.78
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-[4-bromo-6-(bromomethyl)-2-(difluoromethyl)-3-pyridinyl]acetate
CID 134684376
ethyl 2-[5-bromo-4-(chloromethyl)-6-(difluoromethyl)-2-pyridinyl]acetate
CID 134686113
ethyl 2-[4-(bromomethyl)-6-(difluoromethyl)-5-fluoro-2-pyridinyl]acetate
CID 133104625
ethyl 2-[4-bromo-6-(bromomethyl)-3-(difluoromethyl)-2-pyridinyl]acetate
CID 134673591
ethyl 2-[2-(bromomethyl)-6-(difluoromethyl)-4-pyridinyl]acetate
CID 134673251
ethyl 2-[4-bromo-6-(difluoromethyl)-5-fluoro-2-pyridinyl]acetate
CID 134673677
ethyl 2-[6-amino-5-(bromomethyl)-2-(difluoromethyl)-3-pyridinyl]acetate
CID 134674485
ethyl 6-(bromomethyl)-2-(difluoromethyl)-3-fluoropyridine-4-carboxylate
CID 133104718
ethyl 2-[6-(aminomethyl)-2-(difluoromethyl)-3-pyridinyl]acetate
CID 134669121
ethyl 2-[2-bromo-6-(difluoromethyl)-5-hydroxy-3-pyridinyl]acetate
CID 134684377
ethyl 2-[6-amino-5-bromo-2-(difluoromethyl)-3-pyridinyl]acetate
CID 134658560
ethyl 2-[4-(aminomethyl)-6-(difluoromethyl)-5-iodo-2-pyridinyl]acetate
CID 133100722

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-bromo-6-(bromomethyl)-2-(difluoromethyl)-4-pyridinyl]acetate?
The IUPAC name of ethyl 2-[3-bromo-6-(bromomethyl)-2-(difluoromethyl)-4-pyridinyl]acetate (CID 134684386) is ethyl 2-[3-bromo-6-(bromomethyl)-2-(difluoromethyl)-4-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[3-bromo-6-(bromomethyl)-2-(difluoromethyl)-4-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[3-bromo-6-(bromomethyl)-2-(difluoromethyl)-4-pyridinyl]acetate is CCOC(=O)Cc1cc(CBr)nc(C(F)F)c1Br.
What is the InChIKey of ethyl 2-[3-bromo-6-(bromomethyl)-2-(difluoromethyl)-4-pyridinyl]acetate?
The InChIKey is MKSXAMWYMVMAJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Br2F2NO2/c1-2-18-8(17)4-6-3-7(5-12)16-10(9(6)13)11(14)15/h3,11H,2,4-5H2,1H3.
What are the key properties of ethyl 2-[3-bromo-6-(bromomethyl)-2-(difluoromethyl)-4-pyridinyl]acetate?
ethyl 2-[3-bromo-6-(bromomethyl)-2-(difluoromethyl)-4-pyridinyl]acetate has a molecular weight of 387.02 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-bromo-6-(bromomethyl)-2-(difluoromethyl)-4-pyridinyl]acetate is sourced from PubChem (CID 134684386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).