methyl 4,5-difluoro-2-pyridin-3-ylbenzoate

C13H9F2NO2 — CID 46317415

IUPACmethyl 4,5-difluoro-2-pyridin-3-ylbenzoate
SMILESCOC(=O)c1cc(F)c(F)cc1-c1cccnc1
InChIInChI=1S/C13H9F2NO2/c1-18-13(17)10-6-12(15)11(14)5-9(10)8-3-2-4-16-7-8/h2-7H,1H3
InChIKeyVGCQMBVUBNRZCP-UHFFFAOYSA-N
MW249.22 g/mol
LogP2.81
Rot. Bonds2

About methyl 4,5-difluoro-2-pyridin-3-ylbenzoate

methyl 4,5-difluoro-2-pyridin-3-ylbenzoate (PubChem CID 46317415) has the molecular formula C13H9F2NO2 and a molecular weight of 249.22 g/mol. Its IUPAC name is methyl 4,5-difluoro-2-pyridin-3-ylbenzoate.

Molecular Properties

Compound Namemethyl 4,5-difluoro-2-pyridin-3-ylbenzoate
PubChem CID46317415
Molecular FormulaC13H9F2NO2
Molecular Weight249.22 g/mol
Exact Mass249.06
IUPAC Namemethyl 4,5-difluoro-2-pyridin-3-ylbenzoate
SMILESCOC(=O)c1cc(F)c(F)cc1-c1cccnc1
InChIInChI=1S/C13H9F2NO2/c1-18-13(17)10-6-12(15)11(14)5-9(10)8-3-2-4-16-7-8/h2-7H,1H3
InChIKeyVGCQMBVUBNRZCP-UHFFFAOYSA-N
XLogP2.81
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.22
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-fluoro-4-pyridin-3-ylbenzoate
CID 46317431
methyl 3-pyridin-3-ylpyridine-4-carboxylate
CID 46317485
ethane;methyl 4-methyl-2-pyridin-3-ylbenzoate
CID 142338592
methyl 3-fluoro-2-pyridin-3-ylpyridine-4-carboxylate
CID 46317589
methyl 5-nitro-2-pyridin-3-ylbenzoate
CID 46317465
4-methoxycarbonyl-2-pyridin-3-ylbenzoate
CID 170994448
ethyl 2-fluoro-4,5-dipyridin-3-ylbenzoate
CID 46317979
methyl 6-fluoro-3-pyridin-3-ylpyridine-2-carboxylate
CID 46317611
methyl 4,5-difluoro-2-[4-(trifluoromethyl)phenyl]benzoate
CID 118835382
methyl 2,3,5,6-tetrafluoro-4-pyridin-3-ylbenzoate
CID 46317647
methyl 2-(2,3-difluorophenyl)-4,5-difluorobenzoate
CID 134635154
methyl 4-fluoropyridine-3-carboxylate
CID 46311150

Frequently Asked Questions

What is the IUPAC name of methyl 4,5-difluoro-2-pyridin-3-ylbenzoate?
The IUPAC name of methyl 4,5-difluoro-2-pyridin-3-ylbenzoate (CID 46317415) is methyl 4,5-difluoro-2-pyridin-3-ylbenzoate.
What is the SMILES notation for methyl 4,5-difluoro-2-pyridin-3-ylbenzoate?
The canonical SMILES for methyl 4,5-difluoro-2-pyridin-3-ylbenzoate is COC(=O)c1cc(F)c(F)cc1-c1cccnc1.
What is the InChIKey of methyl 4,5-difluoro-2-pyridin-3-ylbenzoate?
The InChIKey is VGCQMBVUBNRZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F2NO2/c1-18-13(17)10-6-12(15)11(14)5-9(10)8-3-2-4-16-7-8/h2-7H,1H3.
What are the key properties of methyl 4,5-difluoro-2-pyridin-3-ylbenzoate?
methyl 4,5-difluoro-2-pyridin-3-ylbenzoate has a molecular weight of 249.22 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5-difluoro-2-pyridin-3-ylbenzoate is sourced from PubChem (CID 46317415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).