methyl 2-[4-bromo-5-(bromomethyl)-6-(difluoromethyl)-3-pyridinyl]acetate

C10H9Br2F2NO2 — CID 134674686

IUPACmethyl 2-[4-bromo-5-(bromomethyl)-6-(difluoromethyl)-3-pyridinyl]acetate
SMILESCOC(=O)Cc1cnc(C(F)F)c(CBr)c1Br
InChIInChI=1S/C10H9Br2F2NO2/c1-17-7(16)2-5-4-15-9(10(13)14)6(3-11)8(5)12/h4,10H,2-3H2,1H3
InChIKeyNOKKSTVYGVEESF-UHFFFAOYSA-N
MW372.99 g/mol
LogP3.39
Rot. Bonds4

About methyl 2-[4-bromo-5-(bromomethyl)-6-(difluoromethyl)-3-pyridinyl]acetate

methyl 2-[4-bromo-5-(bromomethyl)-6-(difluoromethyl)-3-pyridinyl]acetate (PubChem CID 134674686) has the molecular formula C10H9Br2F2NO2 and a molecular weight of 372.99 g/mol. Its IUPAC name is methyl 2-[4-bromo-5-(bromomethyl)-6-(difluoromethyl)-3-pyridinyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-bromo-5-(bromomethyl)-6-(difluoromethyl)-3-pyridinyl]acetate
PubChem CID134674686
Molecular FormulaC10H9Br2F2NO2
Molecular Weight372.99 g/mol
Exact Mass370.90
IUPAC Namemethyl 2-[4-bromo-5-(bromomethyl)-6-(difluoromethyl)-3-pyridinyl]acetate
SMILESCOC(=O)Cc1cnc(C(F)F)c(CBr)c1Br
InChIInChI=1S/C10H9Br2F2NO2/c1-17-7(16)2-5-4-15-9(10(13)14)6(3-11)8(5)12/h4,10H,2-3H2,1H3
InChIKeyNOKKSTVYGVEESF-UHFFFAOYSA-N
XLogP3.39
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.99
LogP ≤ 53.39
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

methyl 2-[5-bromo-4-(bromomethyl)-6-(difluoromethyl)-3-pyridinyl]acetate
CID 134685348
methyl 2-[4,5-dibromo-6-(difluoromethyl)-3-pyridinyl]acetate
CID 134673471
methyl 2-[4-(bromomethyl)-2-(difluoromethyl)-5-hydroxy-3-pyridinyl]acetate
CID 133102752
methyl 2-[5-bromo-4-cyano-6-(difluoromethyl)-3-pyridinyl]acetate
CID 134686064
methyl 2-[2-bromo-3-(bromomethyl)-5-(difluoromethyl)-4-pyridinyl]acetate
CID 134684285
methyl 2-[3-bromo-5-chloro-2-(difluoromethyl)-4-pyridinyl]acetate
CID 171029542
methyl 2-[5-(chloromethyl)-6-(difluoromethyl)-4-iodo-3-pyridinyl]acetate
CID 133099542
ethyl 2-[5-(bromomethyl)-6-(difluoromethyl)-4-fluoro-3-pyridinyl]acetate
CID 133104427
methyl 2-[3-(bromomethyl)-5-(difluoromethyl)-2-fluoro-4-pyridinyl]acetate
CID 133103983
methyl 2-[4-bromo-6-cyano-5-(difluoromethyl)-3-pyridinyl]acetate
CID 134685267
ethyl 2-[4-bromo-5-chloro-6-(difluoromethyl)-3-pyridinyl]acetate
CID 134674682
methyl 2-[3-(bromomethyl)-2-(difluoromethyl)-6-iodo-4-pyridinyl]acetate
CID 133100621

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-bromo-5-(bromomethyl)-6-(difluoromethyl)-3-pyridinyl]acetate?
The IUPAC name of methyl 2-[4-bromo-5-(bromomethyl)-6-(difluoromethyl)-3-pyridinyl]acetate (CID 134674686) is methyl 2-[4-bromo-5-(bromomethyl)-6-(difluoromethyl)-3-pyridinyl]acetate.
What is the SMILES notation for methyl 2-[4-bromo-5-(bromomethyl)-6-(difluoromethyl)-3-pyridinyl]acetate?
The canonical SMILES for methyl 2-[4-bromo-5-(bromomethyl)-6-(difluoromethyl)-3-pyridinyl]acetate is COC(=O)Cc1cnc(C(F)F)c(CBr)c1Br.
What is the InChIKey of methyl 2-[4-bromo-5-(bromomethyl)-6-(difluoromethyl)-3-pyridinyl]acetate?
The InChIKey is NOKKSTVYGVEESF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Br2F2NO2/c1-17-7(16)2-5-4-15-9(10(13)14)6(3-11)8(5)12/h4,10H,2-3H2,1H3.
What are the key properties of methyl 2-[4-bromo-5-(bromomethyl)-6-(difluoromethyl)-3-pyridinyl]acetate?
methyl 2-[4-bromo-5-(bromomethyl)-6-(difluoromethyl)-3-pyridinyl]acetate has a molecular weight of 372.99 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-bromo-5-(bromomethyl)-6-(difluoromethyl)-3-pyridinyl]acetate is sourced from PubChem (CID 134674686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).