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

C11H12BrF2NO3 — CID 134670859

IUPACethyl 2-[6-bromo-2-(difluoromethyl)-4-methoxy-3-pyridinyl]acetate
SMILESCCOC(=O)Cc1c(OC)cc(Br)nc1C(F)F
InChIInChI=1S/C11H12BrF2NO3/c1-3-18-9(16)4-6-7(17-2)5-8(12)15-10(6)11(13)14/h5,11H,3-4H2,1-2H3
InChIKeyOUYUDKRHMDBAFN-UHFFFAOYSA-N
MW324.12 g/mol
LogP2.90
Rot. Bonds5

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

ethyl 2-[6-bromo-2-(difluoromethyl)-4-methoxy-3-pyridinyl]acetate (PubChem CID 134670859) has the molecular formula C11H12BrF2NO3 and a molecular weight of 324.12 g/mol. Its IUPAC name is ethyl 2-[6-bromo-2-(difluoromethyl)-4-methoxy-3-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-bromo-2-(difluoromethyl)-4-methoxy-3-pyridinyl]acetate
PubChem CID134670859
Molecular FormulaC11H12BrF2NO3
Molecular Weight324.12 g/mol
Exact Mass323.00
IUPAC Nameethyl 2-[6-bromo-2-(difluoromethyl)-4-methoxy-3-pyridinyl]acetate
SMILESCCOC(=O)Cc1c(OC)cc(Br)nc1C(F)F
InChIInChI=1S/C11H12BrF2NO3/c1-3-18-9(16)4-6-7(17-2)5-8(12)15-10(6)11(13)14/h5,11H,3-4H2,1-2H3
InChIKeyOUYUDKRHMDBAFN-UHFFFAOYSA-N
XLogP2.90
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.12
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[2,6-dibromo-4-(difluoromethyl)-3-pyridinyl]acetate
CID 134683692
ethyl 2-[4-bromo-6-(bromomethyl)-2-(difluoromethyl)-3-pyridinyl]acetate
CID 134684376
ethyl 2-[6-(difluoromethyl)-2-fluoro-4-methoxy-3-pyridinyl]acetate
CID 133105470
ethyl 2-[2,4-dibromo-6-(difluoromethyl)-3-pyridinyl]acetate
CID 134676450
ethyl 2-[6-(difluoromethyl)-4-methoxy-2-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134677365
ethyl 2-[6-bromo-4-(difluoromethyl)-2-pyridinyl]acetate
CID 134682688
ethyl 2-[6-amino-5-bromo-2-(difluoromethyl)-3-pyridinyl]acetate
CID 134658560
ethyl 2-[6-(aminomethyl)-2-(difluoromethyl)-5-methoxy-3-pyridinyl]acetate
CID 133085326
ethyl 2-[4-bromo-6-(difluoromethyl)-5-fluoro-2-pyridinyl]acetate
CID 134673677
ethyl 2-[5-(chloromethyl)-6-(difluoromethyl)-3-methoxy-2-pyridinyl]acetate
CID 133099778
ethyl 2-[4-(difluoromethyl)-5-methoxy-2-methyl-3-pyridinyl]acetate
CID 133100321
ethyl 4-bromo-2-(difluoromethyl)-6-methoxypyridine-3-carboxylate
CID 134675839

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-bromo-2-(difluoromethyl)-4-methoxy-3-pyridinyl]acetate?
The IUPAC name of ethyl 2-[6-bromo-2-(difluoromethyl)-4-methoxy-3-pyridinyl]acetate (CID 134670859) is ethyl 2-[6-bromo-2-(difluoromethyl)-4-methoxy-3-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[6-bromo-2-(difluoromethyl)-4-methoxy-3-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[6-bromo-2-(difluoromethyl)-4-methoxy-3-pyridinyl]acetate is CCOC(=O)Cc1c(OC)cc(Br)nc1C(F)F.
What is the InChIKey of ethyl 2-[6-bromo-2-(difluoromethyl)-4-methoxy-3-pyridinyl]acetate?
The InChIKey is OUYUDKRHMDBAFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrF2NO3/c1-3-18-9(16)4-6-7(17-2)5-8(12)15-10(6)11(13)14/h5,11H,3-4H2,1-2H3.
What are the key properties of ethyl 2-[6-bromo-2-(difluoromethyl)-4-methoxy-3-pyridinyl]acetate?
ethyl 2-[6-bromo-2-(difluoromethyl)-4-methoxy-3-pyridinyl]acetate has a molecular weight of 324.12 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-bromo-2-(difluoromethyl)-4-methoxy-3-pyridinyl]acetate is sourced from PubChem (CID 134670859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).