methyl 3-(6-chloro-3-pyridinyl)-5-fluorobenzoate

C13H9ClFNO2 — CID 142582222

IUPACmethyl 3-(6-chloro-3-pyridinyl)-5-fluorobenzoate
SMILESCOC(=O)c1cc(F)cc(-c2ccc(Cl)nc2)c1
InChIInChI=1S/C13H9ClFNO2/c1-18-13(17)10-4-9(5-11(15)6-10)8-2-3-12(14)16-7-8/h2-7H,1H3
InChIKeyQILPAYVISYKYHL-UHFFFAOYSA-N
MW265.67 g/mol
LogP3.33
Rot. Bonds2

About methyl 3-(6-chloro-3-pyridinyl)-5-fluorobenzoate

methyl 3-(6-chloro-3-pyridinyl)-5-fluorobenzoate (PubChem CID 142582222) has the molecular formula C13H9ClFNO2 and a molecular weight of 265.67 g/mol. Its IUPAC name is methyl 3-(6-chloro-3-pyridinyl)-5-fluorobenzoate.

Molecular Properties

Compound Namemethyl 3-(6-chloro-3-pyridinyl)-5-fluorobenzoate
PubChem CID142582222
Molecular FormulaC13H9ClFNO2
Molecular Weight265.67 g/mol
Exact Mass265.03
IUPAC Namemethyl 3-(6-chloro-3-pyridinyl)-5-fluorobenzoate
SMILESCOC(=O)c1cc(F)cc(-c2ccc(Cl)nc2)c1
InChIInChI=1S/C13H9ClFNO2/c1-18-13(17)10-4-9(5-11(15)6-10)8-2-3-12(14)16-7-8/h2-7H,1H3
InChIKeyQILPAYVISYKYHL-UHFFFAOYSA-N
XLogP3.33
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.67
LogP ≤ 53.33
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 3-(6-chloro-3-nitro-2-pyridinyl)-5-fluorobenzoate
CID 103186711
methyl 3,5-difluorobenzoate
CID 2775360
methyl 3-(4-chloro-1,2,5-thiadiazol-3-yl)-5-fluorobenzoate
CID 103186726
methyl 5-(6-fluoro-3-pyridinyl)pyridine-3-carboxylate
CID 169408037
4-(3-fluoro-5-methoxycarbonylphenyl)-2-methoxybenzoic acid
CID 53228002
3-(3-chloro-4-methoxycarbonylphenyl)-5-fluorobenzoic acid
CID 53228476
methyl 3-(3-chloro-6-sulfanylidene-1H-pyridazin-5-yl)-5-fluorobenzoate
CID 106522928
ethane;methyl 2-chloro-6-(4-fluorophenyl)pyridine-4-carboxylate
CID 144796191
methyl 3-(4-bromo-3-chloro-2-fluorophenyl)-5-fluorobenzoate
CID 106763136
methyl 3-fluoro-5-(5-methyl-2-oxo-1H-pyrimidin-6-yl)benzoate
CID 106522923
methyl 3-fluoro-5-(3-methyltriazol-4-yl)benzoate
CID 103186582
methyl 3-chloro-5-(4-methoxycarbonylphenyl)benzoate
CID 75488137

Frequently Asked Questions

What is the IUPAC name of methyl 3-(6-chloro-3-pyridinyl)-5-fluorobenzoate?
The IUPAC name of methyl 3-(6-chloro-3-pyridinyl)-5-fluorobenzoate (CID 142582222) is methyl 3-(6-chloro-3-pyridinyl)-5-fluorobenzoate.
What is the SMILES notation for methyl 3-(6-chloro-3-pyridinyl)-5-fluorobenzoate?
The canonical SMILES for methyl 3-(6-chloro-3-pyridinyl)-5-fluorobenzoate is COC(=O)c1cc(F)cc(-c2ccc(Cl)nc2)c1.
What is the InChIKey of methyl 3-(6-chloro-3-pyridinyl)-5-fluorobenzoate?
The InChIKey is QILPAYVISYKYHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClFNO2/c1-18-13(17)10-4-9(5-11(15)6-10)8-2-3-12(14)16-7-8/h2-7H,1H3.
What are the key properties of methyl 3-(6-chloro-3-pyridinyl)-5-fluorobenzoate?
methyl 3-(6-chloro-3-pyridinyl)-5-fluorobenzoate has a molecular weight of 265.67 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(6-chloro-3-pyridinyl)-5-fluorobenzoate is sourced from PubChem (CID 142582222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).