methyl 2,3,4-trichloro-6-fluorobenzoate

C8H4Cl3FO2 — CID 166638354

IUPACmethyl 2,3,4-trichloro-6-fluorobenzoate
SMILESCOC(=O)c1c(F)cc(Cl)c(Cl)c1Cl
InChIInChI=1S/C8H4Cl3FO2/c1-14-8(13)5-4(12)2-3(9)6(10)7(5)11/h2H,1H3
InChIKeyPEIWQOXWAZLKCU-UHFFFAOYSA-N
MW257.47 g/mol
LogP3.57
Rot. Bonds1

About methyl 2,3,4-trichloro-6-fluorobenzoate

methyl 2,3,4-trichloro-6-fluorobenzoate (PubChem CID 166638354) has the molecular formula C8H4Cl3FO2 and a molecular weight of 257.47 g/mol. Its IUPAC name is methyl 2,3,4-trichloro-6-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2,3,4-trichloro-6-fluorobenzoate
PubChem CID166638354
Molecular FormulaC8H4Cl3FO2
Molecular Weight257.47 g/mol
Exact Mass255.93
IUPAC Namemethyl 2,3,4-trichloro-6-fluorobenzoate
SMILESCOC(=O)c1c(F)cc(Cl)c(Cl)c1Cl
InChIInChI=1S/C8H4Cl3FO2/c1-14-8(13)5-4(12)2-3(9)6(10)7(5)11/h2H,1H3
InChIKeyPEIWQOXWAZLKCU-UHFFFAOYSA-N
XLogP3.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.47
LogP ≤ 53.57
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 2,3,4,5,6-pentachlorobenzoate
CID 12827694
methyl 2,3-dichloro-5-fluorobenzoate
CID 121228327
methyl 4-(2,5-dichlorophenyl)-2,6-difluorobenzoate
CID 119013644
methyl 6-amino-3-chloro-2,4-difluorobenzoate
CID 139378115
methyl 2-chloro-6-fluoro-3-formylbenzoate
CID 46941354
methyl 2,5-dichloro-3,4,6-trifluorobenzoate
CID 134648303
methyl 2,3,5,6-tetrachloro-4-ethanethioylbenzoate
CID 139632326
methyl 4-chloro-2-fluoro-6-(methoxymethyl)benzoate
CID 170699894
methyl 2-fluoro-6-(2,3,4,5,6-pentachlorophenyl)benzoate
CID 134635064
methyl 4-(dimethylamino)-2,6-difluorobenzoate
CID 66909134
methyl 2,3,6-trifluoro-4-hydroxybenzoate
CID 131118987
methyl 6-chloro-2-(difluoromethyl)-4-fluoropyridine-3-carboxylate
CID 130072026

Frequently Asked Questions

What is the IUPAC name of methyl 2,3,4-trichloro-6-fluorobenzoate?
The IUPAC name of methyl 2,3,4-trichloro-6-fluorobenzoate (CID 166638354) is methyl 2,3,4-trichloro-6-fluorobenzoate.
What is the SMILES notation for methyl 2,3,4-trichloro-6-fluorobenzoate?
The canonical SMILES for methyl 2,3,4-trichloro-6-fluorobenzoate is COC(=O)c1c(F)cc(Cl)c(Cl)c1Cl.
What is the InChIKey of methyl 2,3,4-trichloro-6-fluorobenzoate?
The InChIKey is PEIWQOXWAZLKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4Cl3FO2/c1-14-8(13)5-4(12)2-3(9)6(10)7(5)11/h2H,1H3.
What are the key properties of methyl 2,3,4-trichloro-6-fluorobenzoate?
methyl 2,3,4-trichloro-6-fluorobenzoate has a molecular weight of 257.47 g/mol, XLogP of 3.57, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3,4-trichloro-6-fluorobenzoate is sourced from PubChem (CID 166638354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).