1-(difluoromethoxy)-4-iodobenzene;(4-formylphenyl)boronic acid

C14H12BF2IO4 — CID 87903244

IUPAC1-(difluoromethoxy)-4-iodobenzene;(4-formylphenyl)boronic acid
SMILESFC(F)Oc1ccc(I)cc1.O=Cc1ccc(B(O)O)cc1
InChIInChI=1S/C7H7BO3.C7H5F2IO/c9-5-6-1-3-7(4-2-6)8(10)11;8-7(9)11-6-3-1-5(10)2-4-6/h1-5,10-11H;1-4,7H
InChIKeyIRDCMSPCRDWYGS-UHFFFAOYSA-N
MW419.96 g/mol
LogP2.07
Rot. Bonds4

About 1-(difluoromethoxy)-4-iodobenzene;(4-formylphenyl)boronic acid

1-(difluoromethoxy)-4-iodobenzene;(4-formylphenyl)boronic acid (PubChem CID 87903244) has the molecular formula C14H12BF2IO4 and a molecular weight of 419.96 g/mol. Its IUPAC name is 1-(difluoromethoxy)-4-iodobenzene;(4-formylphenyl)boronic acid.

Molecular Properties

Compound Name1-(difluoromethoxy)-4-iodobenzene;(4-formylphenyl)boronic acid
PubChem CID87903244
Molecular FormulaC14H12BF2IO4
Molecular Weight419.96 g/mol
Exact Mass419.98
IUPAC Name1-(difluoromethoxy)-4-iodobenzene;(4-formylphenyl)boronic acid
SMILESFC(F)Oc1ccc(I)cc1.O=Cc1ccc(B(O)O)cc1
InChIInChI=1S/C7H7BO3.C7H5F2IO/c9-5-6-1-3-7(4-2-6)8(10)11;8-7(9)11-6-3-1-5(10)2-4-6/h1-5,10-11H;1-4,7H
InChIKeyIRDCMSPCRDWYGS-UHFFFAOYSA-N
XLogP2.07
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.96
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(difluoromethoxy)-4-iodobenzene;(4-formylphenyl)boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(difluoromethoxy)benzaldehyde
CID 2736986
[4-(difluoromethoxy)phenyl]boronic acid;ethane
CID 169213308
1-chloro-2-fluoro-4-iodobenzene;(4-formylphenyl)boronic acid
CID 87903248
N,N-dimethylmethanamine;(4-formylphenyl)boronic acid
CID 144500695
6-(difluoromethoxy)naphthalene-2-carbaldehyde
CID 118848493
4-[4-(4-iodophenyl)phenyl]benzaldehyde
CID 58568967
3-[4-(difluoromethoxy)phenyl]prop-2-en-1-ol
CID 79335695
(4-formylphenyl)boronic acid;(4-formylphenyl)-methoxyborinic acid;phenylboronic acid
CID 158856473
2-[[4-(difluoromethoxy)phenyl]methylidene]-3-methylbutanal
CID 79335302
4-[(4-iodophenyl)methoxy]benzaldehyde
CID 882484
4-(1,2,2-trifluoroethenoxy)benzaldehyde
CID 22227324
2,4-bis(difluoromethoxy)benzaldehyde
CID 4218025

Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethoxy)-4-iodobenzene;(4-formylphenyl)boronic acid?
The IUPAC name of 1-(difluoromethoxy)-4-iodobenzene;(4-formylphenyl)boronic acid (CID 87903244) is 1-(difluoromethoxy)-4-iodobenzene;(4-formylphenyl)boronic acid.
What is the SMILES notation for 1-(difluoromethoxy)-4-iodobenzene;(4-formylphenyl)boronic acid?
The canonical SMILES for 1-(difluoromethoxy)-4-iodobenzene;(4-formylphenyl)boronic acid is FC(F)Oc1ccc(I)cc1.O=Cc1ccc(B(O)O)cc1.
What is the InChIKey of 1-(difluoromethoxy)-4-iodobenzene;(4-formylphenyl)boronic acid?
The InChIKey is IRDCMSPCRDWYGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BO3.C7H5F2IO/c9-5-6-1-3-7(4-2-6)8(10)11;8-7(9)11-6-3-1-5(10)2-4-6/h1-5,10-11H;1-4,7H.
What are the key properties of 1-(difluoromethoxy)-4-iodobenzene;(4-formylphenyl)boronic acid?
1-(difluoromethoxy)-4-iodobenzene;(4-formylphenyl)boronic acid has a molecular weight of 419.96 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethoxy)-4-iodobenzene;(4-formylphenyl)boronic acid is sourced from PubChem (CID 87903244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).