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

C10H9BrF3NO2 — CID 133104140

IUPACmethyl 2-[6-(bromomethyl)-2-(difluoromethyl)-5-fluoro-3-pyridinyl]acetate
SMILESCOC(=O)Cc1cc(F)c(CBr)nc1C(F)F
InChIInChI=1S/C10H9BrF3NO2/c1-17-8(16)3-5-2-6(12)7(4-11)15-9(5)10(13)14/h2,10H,3-4H2,1H3
InChIKeyMHEZKNZHBUWDLH-UHFFFAOYSA-N
MW312.09 g/mol
LogP2.77
Rot. Bonds4

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

methyl 2-[6-(bromomethyl)-2-(difluoromethyl)-5-fluoro-3-pyridinyl]acetate (PubChem CID 133104140) has the molecular formula C10H9BrF3NO2 and a molecular weight of 312.09 g/mol. Its IUPAC name is methyl 2-[6-(bromomethyl)-2-(difluoromethyl)-5-fluoro-3-pyridinyl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-(bromomethyl)-2-(difluoromethyl)-5-fluoro-3-pyridinyl]acetate
PubChem CID133104140
Molecular FormulaC10H9BrF3NO2
Molecular Weight312.09 g/mol
Exact Mass310.98
IUPAC Namemethyl 2-[6-(bromomethyl)-2-(difluoromethyl)-5-fluoro-3-pyridinyl]acetate
SMILESCOC(=O)Cc1cc(F)c(CBr)nc1C(F)F
InChIInChI=1S/C10H9BrF3NO2/c1-17-8(16)3-5-2-6(12)7(4-11)15-9(5)10(13)14/h2,10H,3-4H2,1H3
InChIKeyMHEZKNZHBUWDLH-UHFFFAOYSA-N
XLogP2.77
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.09
LogP ≤ 52.77
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-[6-(aminomethyl)-2-(difluoromethyl)-5-fluoro-3-pyridinyl]acetate
CID 133104357
methyl 2-[6-(bromomethyl)-2-(difluoromethyl)-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134663640
methyl 2-[5-(bromomethyl)-6-chloro-2-(difluoromethyl)-3-pyridinyl]acetate
CID 134674550
methyl 2-[2-(difluoromethyl)-5-fluoro-6-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134666504
methyl 2-[2-(bromomethyl)-6-(difluoromethyl)-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134668956
methyl 2-[5-(bromomethyl)-2-(difluoromethyl)-6-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134671507
methyl 2-[2-amino-5-(bromomethyl)-6-(difluoromethyl)-3-pyridinyl]acetate
CID 134683410
methyl 2-[5-(bromomethyl)-3-cyano-6-(difluoromethyl)-2-pyridinyl]acetate
CID 133107532
methyl 2-[3-bromo-6-(bromomethyl)-5-(difluoromethyl)-2-pyridinyl]acetate
CID 134674702
methyl 2-[2-(difluoromethyl)-5-methoxy-6-methyl-3-pyridinyl]acetate
CID 133100381
methyl 2-[5-bromo-6-(difluoromethyl)-2-fluoro-3-pyridinyl]acetate
CID 134683882
methyl 2-[3-(bromomethyl)-2-(difluoromethyl)-6-iodo-4-pyridinyl]acetate
CID 133100621

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-(bromomethyl)-2-(difluoromethyl)-5-fluoro-3-pyridinyl]acetate?
The IUPAC name of methyl 2-[6-(bromomethyl)-2-(difluoromethyl)-5-fluoro-3-pyridinyl]acetate (CID 133104140) is methyl 2-[6-(bromomethyl)-2-(difluoromethyl)-5-fluoro-3-pyridinyl]acetate.
What is the SMILES notation for methyl 2-[6-(bromomethyl)-2-(difluoromethyl)-5-fluoro-3-pyridinyl]acetate?
The canonical SMILES for methyl 2-[6-(bromomethyl)-2-(difluoromethyl)-5-fluoro-3-pyridinyl]acetate is COC(=O)Cc1cc(F)c(CBr)nc1C(F)F.
What is the InChIKey of methyl 2-[6-(bromomethyl)-2-(difluoromethyl)-5-fluoro-3-pyridinyl]acetate?
The InChIKey is MHEZKNZHBUWDLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrF3NO2/c1-17-8(16)3-5-2-6(12)7(4-11)15-9(5)10(13)14/h2,10H,3-4H2,1H3.
What are the key properties of methyl 2-[6-(bromomethyl)-2-(difluoromethyl)-5-fluoro-3-pyridinyl]acetate?
methyl 2-[6-(bromomethyl)-2-(difluoromethyl)-5-fluoro-3-pyridinyl]acetate has a molecular weight of 312.09 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-(bromomethyl)-2-(difluoromethyl)-5-fluoro-3-pyridinyl]acetate is sourced from PubChem (CID 133104140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).