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

C12H6F6O8 — CID 23304022

IUPAC1,4-bis(trifluoromethyl)cyclohexa-2,5-diene-1,2,4,5-tetracarboxylic acid
SMILESO=C(O)C1=CC(C(=O)O)(C(F)(F)F)C(C(=O)O)=CC1(C(=O)O)C(F)(F)F
InChIInChI=1S/C12H6F6O8/c13-11(14,15)9(7(23)24)1-3(5(19)20)10(8(25)26,12(16,17)18)2-4(9)6(21)22/h1-2H,(H,19,20)(H,21,22)(H,23,24)(H,25,26)
InChIKeySZTJJVZWRZFBLP-UHFFFAOYSA-N
MW392.16 g/mol
LogP1.29
Rot. Bonds4

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

1,4-bis(trifluoromethyl)cyclohexa-2,5-diene-1,2,4,5-tetracarboxylic acid (PubChem CID 23304022) has the molecular formula C12H6F6O8 and a molecular weight of 392.16 g/mol. Its IUPAC name is 1,4-bis(trifluoromethyl)cyclohexa-2,5-diene-1,2,4,5-tetracarboxylic acid.

Molecular Properties

Compound Name1,4-bis(trifluoromethyl)cyclohexa-2,5-diene-1,2,4,5-tetracarboxylic acid
PubChem CID23304022
Molecular FormulaC12H6F6O8
Molecular Weight392.16 g/mol
Exact Mass392.00
IUPAC Name1,4-bis(trifluoromethyl)cyclohexa-2,5-diene-1,2,4,5-tetracarboxylic acid
SMILESO=C(O)C1=CC(C(=O)O)(C(F)(F)F)C(C(=O)O)=CC1(C(=O)O)C(F)(F)F
InChIInChI=1S/C12H6F6O8/c13-11(14,15)9(7(23)24)1-3(5(19)20)10(8(25)26,12(16,17)18)2-4(9)6(21)22/h1-2H,(H,19,20)(H,21,22)(H,23,24)(H,25,26)
InChIKeySZTJJVZWRZFBLP-UHFFFAOYSA-N
XLogP1.29
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.16
LogP ≤ 51.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis(trifluoromethyl)cyclohexa-2,5-diene-1,2,4,5-tetracarboxylic acid?
The IUPAC name of 1,4-bis(trifluoromethyl)cyclohexa-2,5-diene-1,2,4,5-tetracarboxylic acid (CID 23304022) is 1,4-bis(trifluoromethyl)cyclohexa-2,5-diene-1,2,4,5-tetracarboxylic acid.
What is the SMILES notation for 1,4-bis(trifluoromethyl)cyclohexa-2,5-diene-1,2,4,5-tetracarboxylic acid?
The canonical SMILES for 1,4-bis(trifluoromethyl)cyclohexa-2,5-diene-1,2,4,5-tetracarboxylic acid is O=C(O)C1=CC(C(=O)O)(C(F)(F)F)C(C(=O)O)=CC1(C(=O)O)C(F)(F)F.
What is the InChIKey of 1,4-bis(trifluoromethyl)cyclohexa-2,5-diene-1,2,4,5-tetracarboxylic acid?
The InChIKey is SZTJJVZWRZFBLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F6O8/c13-11(14,15)9(7(23)24)1-3(5(19)20)10(8(25)26,12(16,17)18)2-4(9)6(21)22/h1-2H,(H,19,20)(H,21,22)(H,23,24)(H,25,26).
What are the key properties of 1,4-bis(trifluoromethyl)cyclohexa-2,5-diene-1,2,4,5-tetracarboxylic acid?
1,4-bis(trifluoromethyl)cyclohexa-2,5-diene-1,2,4,5-tetracarboxylic acid has a molecular weight of 392.16 g/mol, XLogP of 1.29, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(trifluoromethyl)cyclohexa-2,5-diene-1,2,4,5-tetracarboxylic acid is sourced from PubChem (CID 23304022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).