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

C8H5F3O5 — CID 139634945

IUPAC1,3,4-trifluoro-5-hydroxycyclohexa-3,5-diene-1,2-dicarboxylic acid
SMILESO=C(O)C1C(F)=C(F)C(O)=CC1(F)C(=O)O
InChIInChI=1S/C8H5F3O5/c9-4-2(12)1-8(11,7(15)16)3(5(4)10)6(13)14/h1,3,12H,(H,13,14)(H,15,16)
InChIKeyJNTBVKDYJUWOGP-UHFFFAOYSA-N
MW238.12 g/mol
LogP1.09
Rot. Bonds2

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

1,3,4-trifluoro-5-hydroxycyclohexa-3,5-diene-1,2-dicarboxylic acid (PubChem CID 139634945) has the molecular formula C8H5F3O5 and a molecular weight of 238.12 g/mol. Its IUPAC name is 1,3,4-trifluoro-5-hydroxycyclohexa-3,5-diene-1,2-dicarboxylic acid.

Molecular Properties

Compound Name1,3,4-trifluoro-5-hydroxycyclohexa-3,5-diene-1,2-dicarboxylic acid
PubChem CID139634945
Molecular FormulaC8H5F3O5
Molecular Weight238.12 g/mol
Exact Mass238.01
IUPAC Name1,3,4-trifluoro-5-hydroxycyclohexa-3,5-diene-1,2-dicarboxylic acid
SMILESO=C(O)C1C(F)=C(F)C(O)=CC1(F)C(=O)O
InChIInChI=1S/C8H5F3O5/c9-4-2(12)1-8(11,7(15)16)3(5(4)10)6(13)14/h1,3,12H,(H,13,14)(H,15,16)
InChIKeyJNTBVKDYJUWOGP-UHFFFAOYSA-N
XLogP1.09
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 ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,3,4-trifluoro-5-hydroxycyclohexa-3,5-diene-1,2-dicarboxylic acid?
The IUPAC name of 1,3,4-trifluoro-5-hydroxycyclohexa-3,5-diene-1,2-dicarboxylic acid (CID 139634945) is 1,3,4-trifluoro-5-hydroxycyclohexa-3,5-diene-1,2-dicarboxylic acid.
What is the SMILES notation for 1,3,4-trifluoro-5-hydroxycyclohexa-3,5-diene-1,2-dicarboxylic acid?
The canonical SMILES for 1,3,4-trifluoro-5-hydroxycyclohexa-3,5-diene-1,2-dicarboxylic acid is O=C(O)C1C(F)=C(F)C(O)=CC1(F)C(=O)O.
What is the InChIKey of 1,3,4-trifluoro-5-hydroxycyclohexa-3,5-diene-1,2-dicarboxylic acid?
The InChIKey is JNTBVKDYJUWOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3O5/c9-4-2(12)1-8(11,7(15)16)3(5(4)10)6(13)14/h1,3,12H,(H,13,14)(H,15,16).
What are the key properties of 1,3,4-trifluoro-5-hydroxycyclohexa-3,5-diene-1,2-dicarboxylic acid?
1,3,4-trifluoro-5-hydroxycyclohexa-3,5-diene-1,2-dicarboxylic acid has a molecular weight of 238.12 g/mol, XLogP of 1.09, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4-trifluoro-5-hydroxycyclohexa-3,5-diene-1,2-dicarboxylic acid is sourced from PubChem (CID 139634945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).