1,4-dimethyl-2-(trifluoromethyl)cyclohexa-2,5-diene-1,4-dicarboxylate

C11H9F3O4-2 — CID 154175777

IUPAC1,4-dimethyl-2-(trifluoromethyl)cyclohexa-2,5-diene-1,4-dicarboxylate
SMILESCC1(C(=O)[O-])C=CC(C)(C(=O)[O-])C(C(F)(F)F)=C1
InChIInChI=1S/C11H11F3O4/c1-9(7(15)16)3-4-10(2,8(17)18)6(5-9)11(12,13)14/h3-5H,1-2H3,(H,15,16)(H,17,18)/p-2
InChIKeyUQTQYVVPLFXEFW-UHFFFAOYSA-L
MW262.18 g/mol
LogP-0.44
Rot. Bonds2

About 1,4-dimethyl-2-(trifluoromethyl)cyclohexa-2,5-diene-1,4-dicarboxylate

1,4-dimethyl-2-(trifluoromethyl)cyclohexa-2,5-diene-1,4-dicarboxylate (PubChem CID 154175777) has the molecular formula C11H9F3O4-2 and a molecular weight of 262.18 g/mol. Its IUPAC name is 1,4-dimethyl-2-(trifluoromethyl)cyclohexa-2,5-diene-1,4-dicarboxylate.

Molecular Properties

Compound Name1,4-dimethyl-2-(trifluoromethyl)cyclohexa-2,5-diene-1,4-dicarboxylate
PubChem CID154175777
Molecular FormulaC11H9F3O4-2
Molecular Weight262.18 g/mol
Exact Mass262.05
IUPAC Name1,4-dimethyl-2-(trifluoromethyl)cyclohexa-2,5-diene-1,4-dicarboxylate
SMILESCC1(C(=O)[O-])C=CC(C)(C(=O)[O-])C(C(F)(F)F)=C1
InChIInChI=1S/C11H11F3O4/c1-9(7(15)16)3-4-10(2,8(17)18)6(5-9)11(12,13)14/h3-5H,1-2H3,(H,15,16)(H,17,18)/p-2
InChIKeyUQTQYVVPLFXEFW-UHFFFAOYSA-L
XLogP-0.44
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.18
LogP ≤ 5-0.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-2-(trifluoromethyl)cyclohexa-2,5-diene-1,4-dicarboxylate?
The IUPAC name of 1,4-dimethyl-2-(trifluoromethyl)cyclohexa-2,5-diene-1,4-dicarboxylate (CID 154175777) is 1,4-dimethyl-2-(trifluoromethyl)cyclohexa-2,5-diene-1,4-dicarboxylate.
What is the SMILES notation for 1,4-dimethyl-2-(trifluoromethyl)cyclohexa-2,5-diene-1,4-dicarboxylate?
The canonical SMILES for 1,4-dimethyl-2-(trifluoromethyl)cyclohexa-2,5-diene-1,4-dicarboxylate is CC1(C(=O)[O-])C=CC(C)(C(=O)[O-])C(C(F)(F)F)=C1.
What is the InChIKey of 1,4-dimethyl-2-(trifluoromethyl)cyclohexa-2,5-diene-1,4-dicarboxylate?
The InChIKey is UQTQYVVPLFXEFW-UHFFFAOYSA-L. The full InChI is InChI=1S/C11H11F3O4/c1-9(7(15)16)3-4-10(2,8(17)18)6(5-9)11(12,13)14/h3-5H,1-2H3,(H,15,16)(H,17,18)/p-2.
What are the key properties of 1,4-dimethyl-2-(trifluoromethyl)cyclohexa-2,5-diene-1,4-dicarboxylate?
1,4-dimethyl-2-(trifluoromethyl)cyclohexa-2,5-diene-1,4-dicarboxylate has a molecular weight of 262.18 g/mol, XLogP of -0.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-2-(trifluoromethyl)cyclohexa-2,5-diene-1,4-dicarboxylate is sourced from PubChem (CID 154175777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).