methyl 2,5-dichloro-3,4,6-trifluorobenzoate

C8H3Cl2F3O2 — CID 134648303

IUPACmethyl 2,5-dichloro-3,4,6-trifluorobenzoate
SMILESCOC(=O)c1c(F)c(Cl)c(F)c(F)c1Cl
InChIInChI=1S/C8H3Cl2F3O2/c1-15-8(14)2-3(9)6(12)7(13)4(10)5(2)11/h1H3
InChIKeyIAOHXJVXURPVGW-UHFFFAOYSA-N
MW259.01 g/mol
LogP3.20
Rot. Bonds1

About methyl 2,5-dichloro-3,4,6-trifluorobenzoate

methyl 2,5-dichloro-3,4,6-trifluorobenzoate (PubChem CID 134648303) has the molecular formula C8H3Cl2F3O2 and a molecular weight of 259.01 g/mol. Its IUPAC name is methyl 2,5-dichloro-3,4,6-trifluorobenzoate.

Molecular Properties

Compound Namemethyl 2,5-dichloro-3,4,6-trifluorobenzoate
PubChem CID134648303
Molecular FormulaC8H3Cl2F3O2
Molecular Weight259.01 g/mol
Exact Mass257.95
IUPAC Namemethyl 2,5-dichloro-3,4,6-trifluorobenzoate
SMILESCOC(=O)c1c(F)c(Cl)c(F)c(F)c1Cl
InChIInChI=1S/C8H3Cl2F3O2/c1-15-8(14)2-3(9)6(12)7(13)4(10)5(2)11/h1H3
InChIKeyIAOHXJVXURPVGW-UHFFFAOYSA-N
XLogP3.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.01
LogP ≤ 53.20
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 6-amino-3-chloro-2,4-difluorobenzoate
CID 139378115
methyl 2,3,5,6-tetrachloro-4-ethanethioylbenzoate
CID 139632326
ethyl 3-(2,5-dichloro-3,4,6-trifluorophenyl)-3-oxopropanoate
CID 54482311
methyl 2,3,4-trichloro-6-fluorobenzoate
CID 166638354
trimethyl 4-chloro-5,6-dihydroxybenzene-1,2,3-tricarboxylate
CID 53254317
dimethyl 4-amino-3,5,6-trifluorobenzene-1,2-dicarboxylate
CID 12045796
methyl 2,4-dichloro-3-fluorobenzoate
CID 121228328
methyl 2,3,4,5-tetrachloro-6-(hydroxycarbamoyl)benzoate
CID 71506602
ethane;methyl 5-amino-3-chloro-2-fluoro-6-hydroxybenzoate
CID 171788019
methyl 3-chloro-5-fluoro-4-formylbenzoate
CID 170315279
methyl 2-chloro-6-fluoro-3-formylbenzoate
CID 46941354

Frequently Asked Questions

What is the IUPAC name of methyl 2,5-dichloro-3,4,6-trifluorobenzoate?
The IUPAC name of methyl 2,5-dichloro-3,4,6-trifluorobenzoate (CID 134648303) is methyl 2,5-dichloro-3,4,6-trifluorobenzoate.
What is the SMILES notation for methyl 2,5-dichloro-3,4,6-trifluorobenzoate?
The canonical SMILES for methyl 2,5-dichloro-3,4,6-trifluorobenzoate is COC(=O)c1c(F)c(Cl)c(F)c(F)c1Cl.
What is the InChIKey of methyl 2,5-dichloro-3,4,6-trifluorobenzoate?
The InChIKey is IAOHXJVXURPVGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3Cl2F3O2/c1-15-8(14)2-3(9)6(12)7(13)4(10)5(2)11/h1H3.
What are the key properties of methyl 2,5-dichloro-3,4,6-trifluorobenzoate?
methyl 2,5-dichloro-3,4,6-trifluorobenzoate has a molecular weight of 259.01 g/mol, XLogP of 3.20, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,5-dichloro-3,4,6-trifluorobenzoate is sourced from PubChem (CID 134648303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).