methyl 2,3,5,6-tetrafluoro-4-pyridin-3-ylbenzoate

C13H7F4NO2 — CID 46317647

IUPACmethyl 2,3,5,6-tetrafluoro-4-pyridin-3-ylbenzoate
SMILESCOC(=O)c1c(F)c(F)c(-c2cccnc2)c(F)c1F
InChIInChI=1S/C13H7F4NO2/c1-20-13(19)8-11(16)9(14)7(10(15)12(8)17)6-3-2-4-18-5-6/h2-5H,1H3
InChIKeyXCLFJLMGOWHMRT-UHFFFAOYSA-N
MW285.20 g/mol
LogP3.09
Rot. Bonds2

About methyl 2,3,5,6-tetrafluoro-4-pyridin-3-ylbenzoate

methyl 2,3,5,6-tetrafluoro-4-pyridin-3-ylbenzoate (PubChem CID 46317647) has the molecular formula C13H7F4NO2 and a molecular weight of 285.20 g/mol. Its IUPAC name is methyl 2,3,5,6-tetrafluoro-4-pyridin-3-ylbenzoate.

Molecular Properties

Compound Namemethyl 2,3,5,6-tetrafluoro-4-pyridin-3-ylbenzoate
PubChem CID46317647
Molecular FormulaC13H7F4NO2
Molecular Weight285.20 g/mol
Exact Mass285.04
IUPAC Namemethyl 2,3,5,6-tetrafluoro-4-pyridin-3-ylbenzoate
SMILESCOC(=O)c1c(F)c(F)c(-c2cccnc2)c(F)c1F
InChIInChI=1S/C13H7F4NO2/c1-20-13(19)8-11(16)9(14)7(10(15)12(8)17)6-3-2-4-18-5-6/h2-5H,1H3
InChIKeyXCLFJLMGOWHMRT-UHFFFAOYSA-N
XLogP3.09
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.20
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3-fluoro-2-pyridin-3-ylpyridine-4-carboxylate
CID 46317589
methyl 4,5-difluoro-2-pyridin-3-ylbenzoate
CID 46317415
methyl 2,3,5,6-tetrafluoro-4-[3-(trifluoromethyl)phenyl]benzoate
CID 118820898
methyl 2-fluoro-4-pyridin-3-ylbenzoate
CID 46317431
methyl 6-fluoro-3-pyridin-3-ylpyridine-2-carboxylate
CID 46317611
methyl 3-pyridin-3-ylpyridine-4-carboxylate
CID 46317485
CID 163747948
CID 163747948
3-(4-chloro-2,3,5,6-tetrafluorophenyl)pyridine
CID 46317217
methyl 3-amino-5-methyl-4-pyridin-3-ylthiophene-2-carboxylate
CID 83971401
(111C)methyl pyridine-3-carboxylate
CID 11309537
methyl 4-pyridin-3-yl-1H-pyrazole-5-carboxylate
CID 14171451
methyl 3,5-dipyridin-3-ylpyridine-2-carboxylate
CID 46317548

Frequently Asked Questions

What is the IUPAC name of methyl 2,3,5,6-tetrafluoro-4-pyridin-3-ylbenzoate?
The IUPAC name of methyl 2,3,5,6-tetrafluoro-4-pyridin-3-ylbenzoate (CID 46317647) is methyl 2,3,5,6-tetrafluoro-4-pyridin-3-ylbenzoate.
What is the SMILES notation for methyl 2,3,5,6-tetrafluoro-4-pyridin-3-ylbenzoate?
The canonical SMILES for methyl 2,3,5,6-tetrafluoro-4-pyridin-3-ylbenzoate is COC(=O)c1c(F)c(F)c(-c2cccnc2)c(F)c1F.
What is the InChIKey of methyl 2,3,5,6-tetrafluoro-4-pyridin-3-ylbenzoate?
The InChIKey is XCLFJLMGOWHMRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F4NO2/c1-20-13(19)8-11(16)9(14)7(10(15)12(8)17)6-3-2-4-18-5-6/h2-5H,1H3.
What are the key properties of methyl 2,3,5,6-tetrafluoro-4-pyridin-3-ylbenzoate?
methyl 2,3,5,6-tetrafluoro-4-pyridin-3-ylbenzoate has a molecular weight of 285.20 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3,5,6-tetrafluoro-4-pyridin-3-ylbenzoate is sourced from PubChem (CID 46317647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).