2-acetyl-6-fluoro-4-iodobenzonitrile

C9H5FINO — CID 131536374

IUPAC2-acetyl-6-fluoro-4-iodobenzonitrile
SMILESCC(=O)c1cc(I)cc(F)c1C#N
InChIInChI=1S/C9H5FINO/c1-5(13)7-2-6(11)3-9(10)8(7)4-12/h2-3H,1H3
InChIKeyMEKOIFSKNIQTST-UHFFFAOYSA-N
MW289.05 g/mol
LogP2.50
Rot. Bonds1

About 2-acetyl-6-fluoro-4-iodobenzonitrile

2-acetyl-6-fluoro-4-iodobenzonitrile (PubChem CID 131536374) has the molecular formula C9H5FINO and a molecular weight of 289.05 g/mol. Its IUPAC name is 2-acetyl-6-fluoro-4-iodobenzonitrile.

Molecular Properties

Compound Name2-acetyl-6-fluoro-4-iodobenzonitrile
PubChem CID131536374
Molecular FormulaC9H5FINO
Molecular Weight289.05 g/mol
Exact Mass288.94
IUPAC Name2-acetyl-6-fluoro-4-iodobenzonitrile
SMILESCC(=O)c1cc(I)cc(F)c1C#N
InChIInChI=1S/C9H5FINO/c1-5(13)7-2-6(11)3-9(10)8(7)4-12/h2-3H,1H3
InChIKeyMEKOIFSKNIQTST-UHFFFAOYSA-N
XLogP2.50
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.05
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-acetyl-6-fluoro-4-iodobenzonitrile 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

2-acetyl-4-amino-6-fluorobenzonitrile
CID 171011168
2-acetyl-6-fluoro-4-methoxybenzonitrile
CID 131604971
2,6-difluoro-4-iodobenzonitrile
CID 19023068
6-acetyl-3-fluoro-2-iodobenzonitrile
CID 171021340
1-(2-bromo-3-fluoro-5-iodophenyl)ethanone
CID 131354820
2-fluoro-4,6-diiodobenzonitrile
CID 118997099
3-acetyl-2-bromo-5-iodobenzonitrile
CID 171004910
6-acetyl-2-fluoro-3-iodobenzonitrile
CID 171021224
2-acetyl-4-fluoro-6-formylbenzonitrile
CID 171031151
1-(2,3,5-triiodophenyl)ethanone
CID 66827286
4-acetyl-2-fluoro-6-methoxybenzonitrile
CID 131590815
6-acetyl-3-fluoro-2-formylbenzonitrile
CID 171015997

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-6-fluoro-4-iodobenzonitrile?
The IUPAC name of 2-acetyl-6-fluoro-4-iodobenzonitrile (CID 131536374) is 2-acetyl-6-fluoro-4-iodobenzonitrile.
What is the SMILES notation for 2-acetyl-6-fluoro-4-iodobenzonitrile?
The canonical SMILES for 2-acetyl-6-fluoro-4-iodobenzonitrile is CC(=O)c1cc(I)cc(F)c1C#N.
What is the InChIKey of 2-acetyl-6-fluoro-4-iodobenzonitrile?
The InChIKey is MEKOIFSKNIQTST-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5FINO/c1-5(13)7-2-6(11)3-9(10)8(7)4-12/h2-3H,1H3.
What are the key properties of 2-acetyl-6-fluoro-4-iodobenzonitrile?
2-acetyl-6-fluoro-4-iodobenzonitrile has a molecular weight of 289.05 g/mol, XLogP of 2.50, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-6-fluoro-4-iodobenzonitrile is sourced from PubChem (CID 131536374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).