5-fluorobenzene-1,2,4-tricarboxylic acid

C9H5FO6 — CID 139956779

IUPAC5-fluorobenzene-1,2,4-tricarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)c(C(=O)O)cc1F
InChIInChI=1S/C9H5FO6/c10-6-2-4(8(13)14)3(7(11)12)1-5(6)9(15)16/h1-2H,(H,11,12)(H,13,14)(H,15,16)
InChIKeyCGFBAIUIMNPACF-UHFFFAOYSA-N
MW228.13 g/mol
LogP0.92
Rot. Bonds3

About 5-fluorobenzene-1,2,4-tricarboxylic acid

5-fluorobenzene-1,2,4-tricarboxylic acid (PubChem CID 139956779) has the molecular formula C9H5FO6 and a molecular weight of 228.13 g/mol. Its IUPAC name is 5-fluorobenzene-1,2,4-tricarboxylic acid.

Molecular Properties

Compound Name5-fluorobenzene-1,2,4-tricarboxylic acid
PubChem CID139956779
Molecular FormulaC9H5FO6
Molecular Weight228.13 g/mol
Exact Mass228.01
IUPAC Name5-fluorobenzene-1,2,4-tricarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)c(C(=O)O)cc1F
InChIInChI=1S/C9H5FO6/c10-6-2-4(8(13)14)3(7(11)12)1-5(6)9(15)16/h1-2H,(H,11,12)(H,13,14)(H,15,16)
InChIKeyCGFBAIUIMNPACF-UHFFFAOYSA-N
XLogP0.92
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.13
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4,5-dicarboxy-2-fluorobenzoyl)-5-fluorophthalic acid
CID 67941508
benzene-1,2,4,5-tetracarboxylic acid;lanthanum
CID 157172767
benzene-1,2,4,5-tetracarboxylic acid;ethene
CID 69404870
potassium;benzene-1,2,4,5-tetracarboxylic acid;hydride
CID 174674645
2,4-difluorobenzoic acid;2,5-difluorobenzoic acid
CID 161054103
2-anilino-5-fluoroterephthalic acid
CID 16748393
2,3,4,5-tetrafluorobenzoic acid;tetrahydrofluoride
CID 175062708
4,5-difluoro-2-hydroxybenzoic acid
CID 12040832
4-ethoxycarbonyl-2,5-difluorobenzoic acid
CID 22961761
4-(1-aminoethyl)-2,5-difluorobenzoic acid
CID 117289743
2,4-difluoro-5-nitrosobenzoic acid
CID 126624391
(3-carboxy-4-fluorophenyl)-oxosulfanium
CID 175352583

Frequently Asked Questions

What is the IUPAC name of 5-fluorobenzene-1,2,4-tricarboxylic acid?
The IUPAC name of 5-fluorobenzene-1,2,4-tricarboxylic acid (CID 139956779) is 5-fluorobenzene-1,2,4-tricarboxylic acid.
What is the SMILES notation for 5-fluorobenzene-1,2,4-tricarboxylic acid?
The canonical SMILES for 5-fluorobenzene-1,2,4-tricarboxylic acid is O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1F.
What is the InChIKey of 5-fluorobenzene-1,2,4-tricarboxylic acid?
The InChIKey is CGFBAIUIMNPACF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5FO6/c10-6-2-4(8(13)14)3(7(11)12)1-5(6)9(15)16/h1-2H,(H,11,12)(H,13,14)(H,15,16).
What are the key properties of 5-fluorobenzene-1,2,4-tricarboxylic acid?
5-fluorobenzene-1,2,4-tricarboxylic acid has a molecular weight of 228.13 g/mol, XLogP of 0.92, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluorobenzene-1,2,4-tricarboxylic acid is sourced from PubChem (CID 139956779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).