dimethyl 2,3,5-trichloro-6-fluorobenzene-1,4-dicarboxylate

C10H6Cl3FO4 — CID 87308853

IUPACdimethyl 2,3,5-trichloro-6-fluorobenzene-1,4-dicarboxylate
SMILESCOC(=O)c1c(F)c(Cl)c(C(=O)OC)c(Cl)c1Cl
InChIInChI=1S/C10H6Cl3FO4/c1-17-9(15)3-5(11)6(12)4(10(16)18-2)8(14)7(3)13/h1-2H3
InChIKeyCRDGEJKPPBFWSB-UHFFFAOYSA-N
MW315.51 g/mol
LogP3.36
Rot. Bonds2

About dimethyl 2,3,5-trichloro-6-fluorobenzene-1,4-dicarboxylate

dimethyl 2,3,5-trichloro-6-fluorobenzene-1,4-dicarboxylate (PubChem CID 87308853) has the molecular formula C10H6Cl3FO4 and a molecular weight of 315.51 g/mol. Its IUPAC name is dimethyl 2,3,5-trichloro-6-fluorobenzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2,3,5-trichloro-6-fluorobenzene-1,4-dicarboxylate
PubChem CID87308853
Molecular FormulaC10H6Cl3FO4
Molecular Weight315.51 g/mol
Exact Mass313.93
IUPAC Namedimethyl 2,3,5-trichloro-6-fluorobenzene-1,4-dicarboxylate
SMILESCOC(=O)c1c(F)c(Cl)c(C(=O)OC)c(Cl)c1Cl
InChIInChI=1S/C10H6Cl3FO4/c1-17-9(15)3-5(11)6(12)4(10(16)18-2)8(14)7(3)13/h1-2H3
InChIKeyCRDGEJKPPBFWSB-UHFFFAOYSA-N
XLogP3.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.51
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Dacthal
CID 2943
Chlorthal
CID 16493
Chlorthal-monomethyl
CID 13455
Glenbar
CID 19583
Dimethyl 3,4,5,6-tetrachlorobenzene-1,2-dicarboxylate
CID 251065
Dimethyl 2,5-dichloroterephthalate
CID 76797
Benzoic acid, 2,3,6-trichloro-, ethyl ester
CID 52199765
Benzoic acid, 2,3,5-trichloro-, ethyl ester
CID 79021496
Methyl 2,3,5,6-tetrachlorobenzoate
CID 286730
Methyl 2,3,6-trichlorobenzoate
CID 610661
2,3,5,6-Tetrachloro-4-trifluoromethylbenzoic acid
CID 129714264
Dioctyl 2,3,5,6-tetrachlorobenzene-1,4-dicarboxylate
CID 256609

Frequently Asked Questions

What is the IUPAC name of dimethyl 2,3,5-trichloro-6-fluorobenzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2,3,5-trichloro-6-fluorobenzene-1,4-dicarboxylate (CID 87308853) is dimethyl 2,3,5-trichloro-6-fluorobenzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2,3,5-trichloro-6-fluorobenzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2,3,5-trichloro-6-fluorobenzene-1,4-dicarboxylate is COC(=O)c1c(F)c(Cl)c(C(=O)OC)c(Cl)c1Cl.
What is the InChIKey of dimethyl 2,3,5-trichloro-6-fluorobenzene-1,4-dicarboxylate?
The InChIKey is CRDGEJKPPBFWSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6Cl3FO4/c1-17-9(15)3-5(11)6(12)4(10(16)18-2)8(14)7(3)13/h1-2H3.
What are the key properties of dimethyl 2,3,5-trichloro-6-fluorobenzene-1,4-dicarboxylate?
dimethyl 2,3,5-trichloro-6-fluorobenzene-1,4-dicarboxylate has a molecular weight of 315.51 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,3,5-trichloro-6-fluorobenzene-1,4-dicarboxylate is sourced from PubChem (CID 87308853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).