2-(5-chloro-4-fluoro-3-iodo-2-methoxyphenyl)acetaldehyde

C9H7ClFIO2 — CID 88540669

IUPAC2-(5-chloro-4-fluoro-3-iodo-2-methoxyphenyl)acetaldehyde
SMILESCOc1c(CC=O)cc(Cl)c(F)c1I
InChIInChI=1S/C9H7ClFIO2/c1-14-9-5(2-3-13)4-6(10)7(11)8(9)12/h3-4H,2H2,1H3
InChIKeyVFTJPIILTVHMES-UHFFFAOYSA-N
MW328.51 g/mol
LogP2.83
Rot. Bonds3

About 2-(5-chloro-4-fluoro-3-iodo-2-methoxyphenyl)acetaldehyde

2-(5-chloro-4-fluoro-3-iodo-2-methoxyphenyl)acetaldehyde (PubChem CID 88540669) has the molecular formula C9H7ClFIO2 and a molecular weight of 328.51 g/mol. Its IUPAC name is 2-(5-chloro-4-fluoro-3-iodo-2-methoxyphenyl)acetaldehyde.

Molecular Properties

Compound Name2-(5-chloro-4-fluoro-3-iodo-2-methoxyphenyl)acetaldehyde
PubChem CID88540669
Molecular FormulaC9H7ClFIO2
Molecular Weight328.51 g/mol
Exact Mass327.92
IUPAC Name2-(5-chloro-4-fluoro-3-iodo-2-methoxyphenyl)acetaldehyde
SMILESCOc1c(CC=O)cc(Cl)c(F)c1I
InChIInChI=1S/C9H7ClFIO2/c1-14-9-5(2-3-13)4-6(10)7(11)8(9)12/h3-4H,2H2,1H3
InChIKeyVFTJPIILTVHMES-UHFFFAOYSA-N
XLogP2.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.51
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(5-chloro-4-fluoro-3-iodo-2-methoxyphenyl)acetaldehyde with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-4-fluoro-3-iodo-2-methoxyphenyl)acetaldehyde?
The IUPAC name of 2-(5-chloro-4-fluoro-3-iodo-2-methoxyphenyl)acetaldehyde (CID 88540669) is 2-(5-chloro-4-fluoro-3-iodo-2-methoxyphenyl)acetaldehyde.
What is the SMILES notation for 2-(5-chloro-4-fluoro-3-iodo-2-methoxyphenyl)acetaldehyde?
The canonical SMILES for 2-(5-chloro-4-fluoro-3-iodo-2-methoxyphenyl)acetaldehyde is COc1c(CC=O)cc(Cl)c(F)c1I.
What is the InChIKey of 2-(5-chloro-4-fluoro-3-iodo-2-methoxyphenyl)acetaldehyde?
The InChIKey is VFTJPIILTVHMES-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClFIO2/c1-14-9-5(2-3-13)4-6(10)7(11)8(9)12/h3-4H,2H2,1H3.
What are the key properties of 2-(5-chloro-4-fluoro-3-iodo-2-methoxyphenyl)acetaldehyde?
2-(5-chloro-4-fluoro-3-iodo-2-methoxyphenyl)acetaldehyde has a molecular weight of 328.51 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-4-fluoro-3-iodo-2-methoxyphenyl)acetaldehyde is sourced from PubChem (CID 88540669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).