dimethyl 4,5-dichloro-4-fluorocyclohexene-1,2-dicarboxylate

C10H11Cl2FO4 — CID 19019911

IUPACdimethyl 4,5-dichloro-4-fluorocyclohexene-1,2-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)CC(F)(Cl)C(Cl)C1
InChIInChI=1S/C10H11Cl2FO4/c1-16-8(14)5-3-7(11)10(12,13)4-6(5)9(15)17-2/h7H,3-4H2,1-2H3
InChIKeyQZWPKOQRVFOXHU-UHFFFAOYSA-N
MW285.10 g/mol
LogP1.93
Rot. Bonds2

About dimethyl 4,5-dichloro-4-fluorocyclohexene-1,2-dicarboxylate

dimethyl 4,5-dichloro-4-fluorocyclohexene-1,2-dicarboxylate (PubChem CID 19019911) has the molecular formula C10H11Cl2FO4 and a molecular weight of 285.10 g/mol. Its IUPAC name is dimethyl 4,5-dichloro-4-fluorocyclohexene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4,5-dichloro-4-fluorocyclohexene-1,2-dicarboxylate
PubChem CID19019911
Molecular FormulaC10H11Cl2FO4
Molecular Weight285.10 g/mol
Exact Mass284.00
IUPAC Namedimethyl 4,5-dichloro-4-fluorocyclohexene-1,2-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)CC(F)(Cl)C(Cl)C1
InChIInChI=1S/C10H11Cl2FO4/c1-16-8(14)5-3-7(11)10(12,13)4-6(5)9(15)17-2/h7H,3-4H2,1-2H3
InChIKeyQZWPKOQRVFOXHU-UHFFFAOYSA-N
XLogP1.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.10
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 4,5-dichloro-4-fluorocyclohexene-1,2-dicarboxylate?
The IUPAC name of dimethyl 4,5-dichloro-4-fluorocyclohexene-1,2-dicarboxylate (CID 19019911) is dimethyl 4,5-dichloro-4-fluorocyclohexene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 4,5-dichloro-4-fluorocyclohexene-1,2-dicarboxylate?
The canonical SMILES for dimethyl 4,5-dichloro-4-fluorocyclohexene-1,2-dicarboxylate is COC(=O)C1=C(C(=O)OC)CC(F)(Cl)C(Cl)C1.
What is the InChIKey of dimethyl 4,5-dichloro-4-fluorocyclohexene-1,2-dicarboxylate?
The InChIKey is QZWPKOQRVFOXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11Cl2FO4/c1-16-8(14)5-3-7(11)10(12,13)4-6(5)9(15)17-2/h7H,3-4H2,1-2H3.
What are the key properties of dimethyl 4,5-dichloro-4-fluorocyclohexene-1,2-dicarboxylate?
dimethyl 4,5-dichloro-4-fluorocyclohexene-1,2-dicarboxylate has a molecular weight of 285.10 g/mol, XLogP of 1.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4,5-dichloro-4-fluorocyclohexene-1,2-dicarboxylate is sourced from PubChem (CID 19019911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).