methyl 2-(2-bromo-5-fluoro-4-pyridinyl)-5-chlorobenzoate

C13H8BrClFNO2 — CID 134324029

IUPACmethyl 2-(2-bromo-5-fluoro-4-pyridinyl)-5-chlorobenzoate
SMILESCOC(=O)c1cc(Cl)ccc1-c1cc(Br)ncc1F
InChIInChI=1S/C13H8BrClFNO2/c1-19-13(18)10-4-7(15)2-3-8(10)9-5-12(14)17-6-11(9)16/h2-6H,1H3
InChIKeyXBKFHKKNYIGDTD-UHFFFAOYSA-N
MW344.57 g/mol
LogP4.09
Rot. Bonds2

About methyl 2-(2-bromo-5-fluoro-4-pyridinyl)-5-chlorobenzoate

methyl 2-(2-bromo-5-fluoro-4-pyridinyl)-5-chlorobenzoate (PubChem CID 134324029) has the molecular formula C13H8BrClFNO2 and a molecular weight of 344.57 g/mol. Its IUPAC name is methyl 2-(2-bromo-5-fluoro-4-pyridinyl)-5-chlorobenzoate.

Molecular Properties

Compound Namemethyl 2-(2-bromo-5-fluoro-4-pyridinyl)-5-chlorobenzoate
PubChem CID134324029
Molecular FormulaC13H8BrClFNO2
Molecular Weight344.57 g/mol
Exact Mass342.94
IUPAC Namemethyl 2-(2-bromo-5-fluoro-4-pyridinyl)-5-chlorobenzoate
SMILESCOC(=O)c1cc(Cl)ccc1-c1cc(Br)ncc1F
InChIInChI=1S/C13H8BrClFNO2/c1-19-13(18)10-4-7(15)2-3-8(10)9-5-12(14)17-6-11(9)16/h2-6H,1H3
InChIKeyXBKFHKKNYIGDTD-UHFFFAOYSA-N
XLogP4.09
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.57
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-(2,4-dichlorophenyl)-2-fluoropyridine-4-carboxylate
CID 133090457
methyl 4-(4-chloro-2-fluorophenyl)-6-methylpyridine-3-carboxylate
CID 86695958
methyl 2-[(6-bromopyridine-3-carbonyl)amino]-5-chlorobenzoate
CID 66462125
methyl 2-bromo-3-chloro-4-fluorobenzoate
CID 131090831
methyl 4-(4-chloro-2-fluorophenyl)pyridine-3-carboxylate;methyl 4-chloropyridine-3-carboxylate
CID 118278250
4-chloro-2-methoxycarbonylbenzoic acid
CID 58541939
methyl 2-[(5-bromo-2-fluorophenyl)methylamino]-5-chlorobenzoate
CID 43678754
methyl 5-chloro-2-trimethylsilylbenzoate
CID 175229635
methyl 6-bromo-4-iodopyridine-3-carboxylate
CID 86674963
methyl 4-bromo-5-chloro-8-fluoroquinoline-3-carboxylate
CID 102614363
methyl 3-(2,4-dichlorophenyl)-5-fluoropyridine-2-carboxylate
CID 133090813
methyl 8-bromo-4-chloro-5-fluoroquinoline-3-carboxylate
CID 107627758

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-bromo-5-fluoro-4-pyridinyl)-5-chlorobenzoate?
The IUPAC name of methyl 2-(2-bromo-5-fluoro-4-pyridinyl)-5-chlorobenzoate (CID 134324029) is methyl 2-(2-bromo-5-fluoro-4-pyridinyl)-5-chlorobenzoate.
What is the SMILES notation for methyl 2-(2-bromo-5-fluoro-4-pyridinyl)-5-chlorobenzoate?
The canonical SMILES for methyl 2-(2-bromo-5-fluoro-4-pyridinyl)-5-chlorobenzoate is COC(=O)c1cc(Cl)ccc1-c1cc(Br)ncc1F.
What is the InChIKey of methyl 2-(2-bromo-5-fluoro-4-pyridinyl)-5-chlorobenzoate?
The InChIKey is XBKFHKKNYIGDTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrClFNO2/c1-19-13(18)10-4-7(15)2-3-8(10)9-5-12(14)17-6-11(9)16/h2-6H,1H3.
What are the key properties of methyl 2-(2-bromo-5-fluoro-4-pyridinyl)-5-chlorobenzoate?
methyl 2-(2-bromo-5-fluoro-4-pyridinyl)-5-chlorobenzoate has a molecular weight of 344.57 g/mol, XLogP of 4.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-bromo-5-fluoro-4-pyridinyl)-5-chlorobenzoate is sourced from PubChem (CID 134324029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).