3,4,5-trifluoro-4-hydroxycyclohexa-2,5-diene-1,2-dicarboxylic acid

C8H5F3O5 — CID 88652235

IUPAC3,4,5-trifluoro-4-hydroxycyclohexa-2,5-diene-1,2-dicarboxylic acid
SMILESO=C(O)C1=C(F)C(O)(F)C(F)=CC1C(=O)O
InChIInChI=1S/C8H5F3O5/c9-3-1-2(6(12)13)4(7(14)15)5(10)8(3,11)16/h1-2,16H,(H,12,13)(H,14,15)
InChIKeyXKFPQAVFDNJBTH-UHFFFAOYSA-N
MW238.12 g/mol
LogP0.52
Rot. Bonds2

About 3,4,5-trifluoro-4-hydroxycyclohexa-2,5-diene-1,2-dicarboxylic acid

3,4,5-trifluoro-4-hydroxycyclohexa-2,5-diene-1,2-dicarboxylic acid (PubChem CID 88652235) has the molecular formula C8H5F3O5 and a molecular weight of 238.12 g/mol. Its IUPAC name is 3,4,5-trifluoro-4-hydroxycyclohexa-2,5-diene-1,2-dicarboxylic acid.

Molecular Properties

Compound Name3,4,5-trifluoro-4-hydroxycyclohexa-2,5-diene-1,2-dicarboxylic acid
PubChem CID88652235
Molecular FormulaC8H5F3O5
Molecular Weight238.12 g/mol
Exact Mass238.01
IUPAC Name3,4,5-trifluoro-4-hydroxycyclohexa-2,5-diene-1,2-dicarboxylic acid
SMILESO=C(O)C1=C(F)C(O)(F)C(F)=CC1C(=O)O
InChIInChI=1S/C8H5F3O5/c9-3-1-2(6(12)13)4(7(14)15)5(10)8(3,11)16/h1-2,16H,(H,12,13)(H,14,15)
InChIKeyXKFPQAVFDNJBTH-UHFFFAOYSA-N
XLogP0.52
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.12
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,4,5-trifluoro-4-hydroxycyclohexa-2,5-diene-1,2-dicarboxylic acid?
The IUPAC name of 3,4,5-trifluoro-4-hydroxycyclohexa-2,5-diene-1,2-dicarboxylic acid (CID 88652235) is 3,4,5-trifluoro-4-hydroxycyclohexa-2,5-diene-1,2-dicarboxylic acid.
What is the SMILES notation for 3,4,5-trifluoro-4-hydroxycyclohexa-2,5-diene-1,2-dicarboxylic acid?
The canonical SMILES for 3,4,5-trifluoro-4-hydroxycyclohexa-2,5-diene-1,2-dicarboxylic acid is O=C(O)C1=C(F)C(O)(F)C(F)=CC1C(=O)O.
What is the InChIKey of 3,4,5-trifluoro-4-hydroxycyclohexa-2,5-diene-1,2-dicarboxylic acid?
The InChIKey is XKFPQAVFDNJBTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3O5/c9-3-1-2(6(12)13)4(7(14)15)5(10)8(3,11)16/h1-2,16H,(H,12,13)(H,14,15).
What are the key properties of 3,4,5-trifluoro-4-hydroxycyclohexa-2,5-diene-1,2-dicarboxylic acid?
3,4,5-trifluoro-4-hydroxycyclohexa-2,5-diene-1,2-dicarboxylic acid has a molecular weight of 238.12 g/mol, XLogP of 0.52, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trifluoro-4-hydroxycyclohexa-2,5-diene-1,2-dicarboxylic acid is sourced from PubChem (CID 88652235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).