3,4-difluoro-5-iodobenzoic acid

C7H3F2IO2 — CID 130053511

IUPAC3,4-difluoro-5-iodobenzoic acid
SMILESO=C(O)c1cc(F)c(F)c(I)c1
InChIInChI=1S/C7H3F2IO2/c8-4-1-3(7(11)12)2-5(10)6(4)9/h1-2H,(H,11,12)
InChIKeyIBNLJIMSEMTFFO-UHFFFAOYSA-N
MW284.00 g/mol
LogP2.27
Rot. Bonds1

About 3,4-difluoro-5-iodobenzoic acid

3,4-difluoro-5-iodobenzoic acid (PubChem CID 130053511) has the molecular formula C7H3F2IO2 and a molecular weight of 284.00 g/mol. Its IUPAC name is 3,4-difluoro-5-iodobenzoic acid.

Molecular Properties

Compound Name3,4-difluoro-5-iodobenzoic acid
PubChem CID130053511
Molecular FormulaC7H3F2IO2
Molecular Weight284.00 g/mol
Exact Mass283.91
IUPAC Name3,4-difluoro-5-iodobenzoic acid
SMILESO=C(O)c1cc(F)c(F)c(I)c1
InChIInChI=1S/C7H3F2IO2/c8-4-1-3(7(11)12)2-5(10)6(4)9/h1-2H,(H,11,12)
InChIKeyIBNLJIMSEMTFFO-UHFFFAOYSA-N
XLogP2.27
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.00
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-4,5-diiodobenzoic acid
CID 130839523
4-fluoro-3-hydroxy-5-iodobenzoic acid
CID 118684762
4-hydroxy-3,5-diiodobenzoic acid
CID 12065
3-cyano-4,5-difluorobenzoic acid
CID 105440371
3-fluoro-5-iodo-4-methylbenzoic acid;methyl 3-fluoro-5-iodo-4-methylbenzoate
CID 143369201
3,5-difluoro-4-sulfanylbenzoic acid
CID 63185525
ethoxymethyl 3,4-difluoro-5-iodobenzoate
CID 159297177
3,5-difluoro-4-formylbenzoic acid
CID 45073629
3,4-difluoro-5-(methylsulfamoyl)benzoic acid
CID 105111222
4-ethoxy-3,5-diiodobenzoic acid
CID 91972425
4-hydroxy-3-iodo-5-(trifluoromethyl)benzoic acid
CID 123218137
3,5-difluoro-4-(4-fluoro-2-iodoanilino)benzoic acid
CID 79766747

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-5-iodobenzoic acid?
The IUPAC name of 3,4-difluoro-5-iodobenzoic acid (CID 130053511) is 3,4-difluoro-5-iodobenzoic acid.
What is the SMILES notation for 3,4-difluoro-5-iodobenzoic acid?
The canonical SMILES for 3,4-difluoro-5-iodobenzoic acid is O=C(O)c1cc(F)c(F)c(I)c1.
What is the InChIKey of 3,4-difluoro-5-iodobenzoic acid?
The InChIKey is IBNLJIMSEMTFFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3F2IO2/c8-4-1-3(7(11)12)2-5(10)6(4)9/h1-2H,(H,11,12).
What are the key properties of 3,4-difluoro-5-iodobenzoic acid?
3,4-difluoro-5-iodobenzoic acid has a molecular weight of 284.00 g/mol, XLogP of 2.27, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-5-iodobenzoic acid is sourced from PubChem (CID 130053511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).