5-(trifluoromethyl)cyclohexa-1,3-diene-1,2,4,5-tetracarboxylic acid

C11H7F3O8 — CID 140683994

IUPAC5-(trifluoromethyl)cyclohexa-1,3-diene-1,2,4,5-tetracarboxylic acid
SMILESO=C(O)C1=CC(C(=O)O)=C(C(=O)O)CC1(C(=O)O)C(F)(F)F
InChIInChI=1S/C11H7F3O8/c12-11(13,14)10(9(21)22)2-4(7(17)18)3(6(15)16)1-5(10)8(19)20/h1H,2H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)
InChIKeyBURIIYRMBNMKAA-UHFFFAOYSA-N
MW324.16 g/mol
LogP0.50
Rot. Bonds4

About 5-(trifluoromethyl)cyclohexa-1,3-diene-1,2,4,5-tetracarboxylic acid

5-(trifluoromethyl)cyclohexa-1,3-diene-1,2,4,5-tetracarboxylic acid (PubChem CID 140683994) has the molecular formula C11H7F3O8 and a molecular weight of 324.16 g/mol. Its IUPAC name is 5-(trifluoromethyl)cyclohexa-1,3-diene-1,2,4,5-tetracarboxylic acid.

Molecular Properties

Compound Name5-(trifluoromethyl)cyclohexa-1,3-diene-1,2,4,5-tetracarboxylic acid
PubChem CID140683994
Molecular FormulaC11H7F3O8
Molecular Weight324.16 g/mol
Exact Mass324.01
IUPAC Name5-(trifluoromethyl)cyclohexa-1,3-diene-1,2,4,5-tetracarboxylic acid
SMILESO=C(O)C1=CC(C(=O)O)=C(C(=O)O)CC1(C(=O)O)C(F)(F)F
InChIInChI=1S/C11H7F3O8/c12-11(13,14)10(9(21)22)2-4(7(17)18)3(6(15)16)1-5(10)8(19)20/h1H,2H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)
InChIKeyBURIIYRMBNMKAA-UHFFFAOYSA-N
XLogP0.50
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.16
LogP ≤ 50.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(trifluoromethyl)cyclohexa-1,3-diene-1,2,4,5-tetracarboxylic acid?
The IUPAC name of 5-(trifluoromethyl)cyclohexa-1,3-diene-1,2,4,5-tetracarboxylic acid (CID 140683994) is 5-(trifluoromethyl)cyclohexa-1,3-diene-1,2,4,5-tetracarboxylic acid.
What is the SMILES notation for 5-(trifluoromethyl)cyclohexa-1,3-diene-1,2,4,5-tetracarboxylic acid?
The canonical SMILES for 5-(trifluoromethyl)cyclohexa-1,3-diene-1,2,4,5-tetracarboxylic acid is O=C(O)C1=CC(C(=O)O)=C(C(=O)O)CC1(C(=O)O)C(F)(F)F.
What is the InChIKey of 5-(trifluoromethyl)cyclohexa-1,3-diene-1,2,4,5-tetracarboxylic acid?
The InChIKey is BURIIYRMBNMKAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3O8/c12-11(13,14)10(9(21)22)2-4(7(17)18)3(6(15)16)1-5(10)8(19)20/h1H,2H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22).
What are the key properties of 5-(trifluoromethyl)cyclohexa-1,3-diene-1,2,4,5-tetracarboxylic acid?
5-(trifluoromethyl)cyclohexa-1,3-diene-1,2,4,5-tetracarboxylic acid has a molecular weight of 324.16 g/mol, XLogP of 0.50, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(trifluoromethyl)cyclohexa-1,3-diene-1,2,4,5-tetracarboxylic acid is sourced from PubChem (CID 140683994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).