methyl 2-fluoro-6-(2,3,4,5,6-pentachlorophenyl)benzoate

C14H6Cl5FO2 — CID 134635064

IUPACmethyl 2-fluoro-6-(2,3,4,5,6-pentachlorophenyl)benzoate
SMILESCOC(=O)c1c(F)cccc1-c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C14H6Cl5FO2/c1-22-14(21)7-5(3-2-4-6(7)20)8-9(15)11(17)13(19)12(18)10(8)16/h2-4H,1H3
InChIKeyFEHVQUWFBQJHPF-UHFFFAOYSA-N
MW402.46 g/mol
LogP6.55
Rot. Bonds2

About methyl 2-fluoro-6-(2,3,4,5,6-pentachlorophenyl)benzoate

methyl 2-fluoro-6-(2,3,4,5,6-pentachlorophenyl)benzoate (PubChem CID 134635064) has the molecular formula C14H6Cl5FO2 and a molecular weight of 402.46 g/mol. Its IUPAC name is methyl 2-fluoro-6-(2,3,4,5,6-pentachlorophenyl)benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-6-(2,3,4,5,6-pentachlorophenyl)benzoate
PubChem CID134635064
Molecular FormulaC14H6Cl5FO2
Molecular Weight402.46 g/mol
Exact Mass399.88
IUPAC Namemethyl 2-fluoro-6-(2,3,4,5,6-pentachlorophenyl)benzoate
SMILESCOC(=O)c1c(F)cccc1-c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C14H6Cl5FO2/c1-22-14(21)7-5(3-2-4-6(7)20)8-9(15)11(17)13(19)12(18)10(8)16/h2-4H,1H3
InChIKeyFEHVQUWFBQJHPF-UHFFFAOYSA-N
XLogP6.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.46
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(2,4-dichlorophenyl)-6-fluorobenzoate
CID 119010018
methyl 2-[4-(2-aminopropan-2-yl)phenyl]-6-fluorobenzoate
CID 22349880
methyl 2-(4,6-dimethoxypyrimidin-2-yl)-6-fluorobenzoate
CID 67854225
methyl 3,5-bis(2,3,4,5,6-pentachlorophenyl)pyridine-4-carboxylate
CID 134634790
methyl 2-(difluoromethoxy)-6-fluorobenzoate
CID 59487507
methyl 2,6-difluorobenzoate;tricosane
CID 174987111
methyl 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 2775337
methyl 2-(2,3-dichlorophenyl)-4,5-difluorobenzoate
CID 119016274
methyl 2,3,4-trichloro-6-fluorobenzoate
CID 166638354
ethyl 2-(3,5-dichlorophenyl)-6-fluorobenzoate
CID 134623708
2-(2,3-dichlorophenyl)-6-fluorobenzoyl chloride
CID 134617653
methyl 2-chloro-6-fluoro-3-formylbenzoate
CID 46941354

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-6-(2,3,4,5,6-pentachlorophenyl)benzoate?
The IUPAC name of methyl 2-fluoro-6-(2,3,4,5,6-pentachlorophenyl)benzoate (CID 134635064) is methyl 2-fluoro-6-(2,3,4,5,6-pentachlorophenyl)benzoate.
What is the SMILES notation for methyl 2-fluoro-6-(2,3,4,5,6-pentachlorophenyl)benzoate?
The canonical SMILES for methyl 2-fluoro-6-(2,3,4,5,6-pentachlorophenyl)benzoate is COC(=O)c1c(F)cccc1-c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.
What is the InChIKey of methyl 2-fluoro-6-(2,3,4,5,6-pentachlorophenyl)benzoate?
The InChIKey is FEHVQUWFBQJHPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6Cl5FO2/c1-22-14(21)7-5(3-2-4-6(7)20)8-9(15)11(17)13(19)12(18)10(8)16/h2-4H,1H3.
What are the key properties of methyl 2-fluoro-6-(2,3,4,5,6-pentachlorophenyl)benzoate?
methyl 2-fluoro-6-(2,3,4,5,6-pentachlorophenyl)benzoate has a molecular weight of 402.46 g/mol, XLogP of 6.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-6-(2,3,4,5,6-pentachlorophenyl)benzoate is sourced from PubChem (CID 134635064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).