3-fluoro-4,5-diiodobenzoic acid

C7H3FI2O2 — CID 130839523

IUPAC3-fluoro-4,5-diiodobenzoic acid
SMILESO=C(O)c1cc(F)c(I)c(I)c1
InChIInChI=1S/C7H3FI2O2/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2H,(H,11,12)
InChIKeyCDNVZJJRNZCEAT-UHFFFAOYSA-N
MW391.91 g/mol
LogP2.73
Rot. Bonds1

About 3-fluoro-4,5-diiodobenzoic acid

3-fluoro-4,5-diiodobenzoic acid (PubChem CID 130839523) has the molecular formula C7H3FI2O2 and a molecular weight of 391.91 g/mol. Its IUPAC name is 3-fluoro-4,5-diiodobenzoic acid.

Molecular Properties

Compound Name3-fluoro-4,5-diiodobenzoic acid
PubChem CID130839523
Molecular FormulaC7H3FI2O2
Molecular Weight391.91 g/mol
Exact Mass391.82
IUPAC Name3-fluoro-4,5-diiodobenzoic acid
SMILESO=C(O)c1cc(F)c(I)c(I)c1
InChIInChI=1S/C7H3FI2O2/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2H,(H,11,12)
InChIKeyCDNVZJJRNZCEAT-UHFFFAOYSA-N
XLogP2.73
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.91
LogP ≤ 52.73
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

3,4-difluoro-5-iodobenzoic acid
CID 130053511
4-fluoro-3-hydroxy-5-iodobenzoic acid
CID 118684762
4-hydroxy-3,5-diiodobenzoic acid
CID 12065
3-fluoro-5-iodo-4-methylbenzoic acid;methyl 3-fluoro-5-iodo-4-methylbenzoate
CID 143369201
3,5-difluoro-4-sulfanylbenzoic acid
CID 63185525
2-(3-fluoro-4,5-diiodophenyl)-2-hydroxyacetic acid
CID 131214006
3,5-difluoro-4-formylbenzoic acid
CID 45073629
4-hydroxy-3-iodo-5-(trifluoromethyl)benzoic acid
CID 123218137
3,5-difluoro-4-(4-fluoro-2-iodoanilino)benzoic acid
CID 79766747
4-(dimethylamino)-3,5-difluorobenzoic acid
CID 63078254
3-iodo-4,5-dimethylbenzoic acid
CID 81431069
3,4-dichloro-5-fluorobenzoic acid
CID 50997844

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4,5-diiodobenzoic acid?
The IUPAC name of 3-fluoro-4,5-diiodobenzoic acid (CID 130839523) is 3-fluoro-4,5-diiodobenzoic acid.
What is the SMILES notation for 3-fluoro-4,5-diiodobenzoic acid?
The canonical SMILES for 3-fluoro-4,5-diiodobenzoic acid is O=C(O)c1cc(F)c(I)c(I)c1.
What is the InChIKey of 3-fluoro-4,5-diiodobenzoic acid?
The InChIKey is CDNVZJJRNZCEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3FI2O2/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2H,(H,11,12).
What are the key properties of 3-fluoro-4,5-diiodobenzoic acid?
3-fluoro-4,5-diiodobenzoic acid has a molecular weight of 391.91 g/mol, XLogP of 2.73, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4,5-diiodobenzoic acid is sourced from PubChem (CID 130839523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).