5-fluoro-6-(fluoromethyl)cyclohexa-1,3-diene-1,2,4,5-tetracarboxylic acid

C11H8F2O8 — CID 141314382

IUPAC5-fluoro-6-(fluoromethyl)cyclohexa-1,3-diene-1,2,4,5-tetracarboxylic acid
SMILESO=C(O)C1=CC(C(=O)O)=C(C(=O)O)C(CF)C1(F)C(=O)O
InChIInChI=1S/C11H8F2O8/c12-2-5-6(9(18)19)3(7(14)15)1-4(8(16)17)11(5,13)10(20)21/h1,5H,2H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21)
InChIKeyUXZSEZJAGXIEHV-UHFFFAOYSA-N
MW306.17 g/mol
LogP-0.14
Rot. Bonds5

About 5-fluoro-6-(fluoromethyl)cyclohexa-1,3-diene-1,2,4,5-tetracarboxylic acid

5-fluoro-6-(fluoromethyl)cyclohexa-1,3-diene-1,2,4,5-tetracarboxylic acid (PubChem CID 141314382) has the molecular formula C11H8F2O8 and a molecular weight of 306.17 g/mol. Its IUPAC name is 5-fluoro-6-(fluoromethyl)cyclohexa-1,3-diene-1,2,4,5-tetracarboxylic acid.

Molecular Properties

Compound Name5-fluoro-6-(fluoromethyl)cyclohexa-1,3-diene-1,2,4,5-tetracarboxylic acid
PubChem CID141314382
Molecular FormulaC11H8F2O8
Molecular Weight306.17 g/mol
Exact Mass306.02
IUPAC Name5-fluoro-6-(fluoromethyl)cyclohexa-1,3-diene-1,2,4,5-tetracarboxylic acid
SMILESO=C(O)C1=CC(C(=O)O)=C(C(=O)O)C(CF)C1(F)C(=O)O
InChIInChI=1S/C11H8F2O8/c12-2-5-6(9(18)19)3(7(14)15)1-4(8(16)17)11(5,13)10(20)21/h1,5H,2H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21)
InChIKeyUXZSEZJAGXIEHV-UHFFFAOYSA-N
XLogP-0.14
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.17
LogP ≤ 5-0.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-6-(fluoromethyl)cyclohexa-1,3-diene-1,2,4,5-tetracarboxylic acid?
The IUPAC name of 5-fluoro-6-(fluoromethyl)cyclohexa-1,3-diene-1,2,4,5-tetracarboxylic acid (CID 141314382) is 5-fluoro-6-(fluoromethyl)cyclohexa-1,3-diene-1,2,4,5-tetracarboxylic acid.
What is the SMILES notation for 5-fluoro-6-(fluoromethyl)cyclohexa-1,3-diene-1,2,4,5-tetracarboxylic acid?
The canonical SMILES for 5-fluoro-6-(fluoromethyl)cyclohexa-1,3-diene-1,2,4,5-tetracarboxylic acid is O=C(O)C1=CC(C(=O)O)=C(C(=O)O)C(CF)C1(F)C(=O)O.
What is the InChIKey of 5-fluoro-6-(fluoromethyl)cyclohexa-1,3-diene-1,2,4,5-tetracarboxylic acid?
The InChIKey is UXZSEZJAGXIEHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F2O8/c12-2-5-6(9(18)19)3(7(14)15)1-4(8(16)17)11(5,13)10(20)21/h1,5H,2H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21).
What are the key properties of 5-fluoro-6-(fluoromethyl)cyclohexa-1,3-diene-1,2,4,5-tetracarboxylic acid?
5-fluoro-6-(fluoromethyl)cyclohexa-1,3-diene-1,2,4,5-tetracarboxylic acid has a molecular weight of 306.17 g/mol, XLogP of -0.14, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-6-(fluoromethyl)cyclohexa-1,3-diene-1,2,4,5-tetracarboxylic acid is sourced from PubChem (CID 141314382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).