2,3,5,6-tetrafluoro-4-iodobenzoic acid

C7HF4IO2 — CID 86089259

IUPAC2,3,5,6-tetrafluoro-4-iodobenzoic acid
SMILESO=C(O)c1c(F)c(F)c(I)c(F)c1F
InChIInChI=1S/C7HF4IO2/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h(H,13,14)
InChIKeyIPBIQLSWJVGNAI-UHFFFAOYSA-N
MW319.98 g/mol
LogP2.55
Rot. Bonds1

About 2,3,5,6-tetrafluoro-4-iodobenzoic acid

2,3,5,6-tetrafluoro-4-iodobenzoic acid (PubChem CID 86089259) has the molecular formula C7HF4IO2 and a molecular weight of 319.98 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-iodobenzoic acid.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-iodobenzoic acid
PubChem CID86089259
Molecular FormulaC7HF4IO2
Molecular Weight319.98 g/mol
Exact Mass319.90
IUPAC Name2,3,5,6-tetrafluoro-4-iodobenzoic acid
SMILESO=C(O)c1c(F)c(F)c(I)c(F)c1F
InChIInChI=1S/C7HF4IO2/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h(H,13,14)
InChIKeyIPBIQLSWJVGNAI-UHFFFAOYSA-N
XLogP2.55
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.98
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-iodobenzoic acid?
The IUPAC name of 2,3,5,6-tetrafluoro-4-iodobenzoic acid (CID 86089259) is 2,3,5,6-tetrafluoro-4-iodobenzoic acid.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-iodobenzoic acid?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-iodobenzoic acid is O=C(O)c1c(F)c(F)c(I)c(F)c1F.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-iodobenzoic acid?
The InChIKey is IPBIQLSWJVGNAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7HF4IO2/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h(H,13,14).
What are the key properties of 2,3,5,6-tetrafluoro-4-iodobenzoic acid?
2,3,5,6-tetrafluoro-4-iodobenzoic acid has a molecular weight of 319.98 g/mol, XLogP of 2.55, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-iodobenzoic acid is sourced from PubChem (CID 86089259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).