1-chloro-2-fluoro-4-iodobenzene;(4-formylphenyl)boronic acid

C13H10BClFIO3 — CID 87903248

IUPAC1-chloro-2-fluoro-4-iodobenzene;(4-formylphenyl)boronic acid
SMILESFc1cc(I)ccc1Cl.O=Cc1ccc(B(O)O)cc1
InChIInChI=1S/C7H7BO3.C6H3ClFI/c9-5-6-1-3-7(4-2-6)8(10)11;7-5-2-1-4(9)3-6(5)8/h1-5,10-11H;1-3H
InChIKeyDLOQRVPQONPMJJ-UHFFFAOYSA-N
MW406.39 g/mol
LogP2.26
Rot. Bonds2

About 1-chloro-2-fluoro-4-iodobenzene;(4-formylphenyl)boronic acid

1-chloro-2-fluoro-4-iodobenzene;(4-formylphenyl)boronic acid (PubChem CID 87903248) has the molecular formula C13H10BClFIO3 and a molecular weight of 406.39 g/mol. Its IUPAC name is 1-chloro-2-fluoro-4-iodobenzene;(4-formylphenyl)boronic acid.

Molecular Properties

Compound Name1-chloro-2-fluoro-4-iodobenzene;(4-formylphenyl)boronic acid
PubChem CID87903248
Molecular FormulaC13H10BClFIO3
Molecular Weight406.39 g/mol
Exact Mass405.94
IUPAC Name1-chloro-2-fluoro-4-iodobenzene;(4-formylphenyl)boronic acid
SMILESFc1cc(I)ccc1Cl.O=Cc1ccc(B(O)O)cc1
InChIInChI=1S/C7H7BO3.C6H3ClFI/c9-5-6-1-3-7(4-2-6)8(10)11;7-5-2-1-4(9)3-6(5)8/h1-5,10-11H;1-3H
InChIKeyDLOQRVPQONPMJJ-UHFFFAOYSA-N
XLogP2.26
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-fluoro-4-iodobenzene;(4-formylphenyl)boronic acid?
The IUPAC name of 1-chloro-2-fluoro-4-iodobenzene;(4-formylphenyl)boronic acid (CID 87903248) is 1-chloro-2-fluoro-4-iodobenzene;(4-formylphenyl)boronic acid.
What is the SMILES notation for 1-chloro-2-fluoro-4-iodobenzene;(4-formylphenyl)boronic acid?
The canonical SMILES for 1-chloro-2-fluoro-4-iodobenzene;(4-formylphenyl)boronic acid is Fc1cc(I)ccc1Cl.O=Cc1ccc(B(O)O)cc1.
What is the InChIKey of 1-chloro-2-fluoro-4-iodobenzene;(4-formylphenyl)boronic acid?
The InChIKey is DLOQRVPQONPMJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BO3.C6H3ClFI/c9-5-6-1-3-7(4-2-6)8(10)11;7-5-2-1-4(9)3-6(5)8/h1-5,10-11H;1-3H.
What are the key properties of 1-chloro-2-fluoro-4-iodobenzene;(4-formylphenyl)boronic acid?
1-chloro-2-fluoro-4-iodobenzene;(4-formylphenyl)boronic acid has a molecular weight of 406.39 g/mol, XLogP of 2.26, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-fluoro-4-iodobenzene;(4-formylphenyl)boronic acid is sourced from PubChem (CID 87903248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).