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

C11H6F4O8 — CID 23304015

IUPAC1-fluoro-4-(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(F)C(=O)O
InChIInChI=1S/C11H6F4O8/c12-10(8(22)23)2-3(5(16)17)9(7(20)21,11(13,14)15)1-4(10)6(18)19/h1-2H,(H,16,17)(H,18,19)(H,20,21)(H,22,23)
InChIKeyIOJWLDMLWLMLBP-UHFFFAOYSA-N
MW342.15 g/mol
LogP0.45
Rot. Bonds4

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

1-fluoro-4-(trifluoromethyl)cyclohexa-2,5-diene-1,2,4,5-tetracarboxylic acid (PubChem CID 23304015) has the molecular formula C11H6F4O8 and a molecular weight of 342.15 g/mol. Its IUPAC name is 1-fluoro-4-(trifluoromethyl)cyclohexa-2,5-diene-1,2,4,5-tetracarboxylic acid.

Molecular Properties

Compound Name1-fluoro-4-(trifluoromethyl)cyclohexa-2,5-diene-1,2,4,5-tetracarboxylic acid
PubChem CID23304015
Molecular FormulaC11H6F4O8
Molecular Weight342.15 g/mol
Exact Mass342.00
IUPAC Name1-fluoro-4-(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(F)C(=O)O
InChIInChI=1S/C11H6F4O8/c12-10(8(22)23)2-3(5(16)17)9(7(20)21,11(13,14)15)1-4(10)6(18)19/h1-2H,(H,16,17)(H,18,19)(H,20,21)(H,22,23)
InChIKeyIOJWLDMLWLMLBP-UHFFFAOYSA-N
XLogP0.45
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.15
LogP ≤ 50.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-(trifluoromethyl)cyclohexa-2,5-diene-1,2,4,5-tetracarboxylic acid?
The IUPAC name of 1-fluoro-4-(trifluoromethyl)cyclohexa-2,5-diene-1,2,4,5-tetracarboxylic acid (CID 23304015) is 1-fluoro-4-(trifluoromethyl)cyclohexa-2,5-diene-1,2,4,5-tetracarboxylic acid.
What is the SMILES notation for 1-fluoro-4-(trifluoromethyl)cyclohexa-2,5-diene-1,2,4,5-tetracarboxylic acid?
The canonical SMILES for 1-fluoro-4-(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(F)C(=O)O.
What is the InChIKey of 1-fluoro-4-(trifluoromethyl)cyclohexa-2,5-diene-1,2,4,5-tetracarboxylic acid?
The InChIKey is IOJWLDMLWLMLBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F4O8/c12-10(8(22)23)2-3(5(16)17)9(7(20)21,11(13,14)15)1-4(10)6(18)19/h1-2H,(H,16,17)(H,18,19)(H,20,21)(H,22,23).
What are the key properties of 1-fluoro-4-(trifluoromethyl)cyclohexa-2,5-diene-1,2,4,5-tetracarboxylic acid?
1-fluoro-4-(trifluoromethyl)cyclohexa-2,5-diene-1,2,4,5-tetracarboxylic acid has a molecular weight of 342.15 g/mol, XLogP of 0.45, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-(trifluoromethyl)cyclohexa-2,5-diene-1,2,4,5-tetracarboxylic acid is sourced from PubChem (CID 23304015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).