4-acetyl-5-(difluoromethyl)-2-iodobenzonitrile

C10H6F2INO — CID 131327034

IUPAC4-acetyl-5-(difluoromethyl)-2-iodobenzonitrile
SMILESCC(=O)c1cc(I)c(C#N)cc1C(F)F
InChIInChI=1S/C10H6F2INO/c1-5(15)7-3-9(13)6(4-14)2-8(7)10(11)12/h2-3,10H,1H3
InChIKeyRQMJNROFOMJBJS-UHFFFAOYSA-N
MW321.06 g/mol
LogP3.30
Rot. Bonds2

About 4-acetyl-5-(difluoromethyl)-2-iodobenzonitrile

4-acetyl-5-(difluoromethyl)-2-iodobenzonitrile (PubChem CID 131327034) has the molecular formula C10H6F2INO and a molecular weight of 321.06 g/mol. Its IUPAC name is 4-acetyl-5-(difluoromethyl)-2-iodobenzonitrile.

Molecular Properties

Compound Name4-acetyl-5-(difluoromethyl)-2-iodobenzonitrile
PubChem CID131327034
Molecular FormulaC10H6F2INO
Molecular Weight321.06 g/mol
Exact Mass320.95
IUPAC Name4-acetyl-5-(difluoromethyl)-2-iodobenzonitrile
SMILESCC(=O)c1cc(I)c(C#N)cc1C(F)F
InChIInChI=1S/C10H6F2INO/c1-5(15)7-3-9(13)6(4-14)2-8(7)10(11)12/h2-3,10H,1H3
InChIKeyRQMJNROFOMJBJS-UHFFFAOYSA-N
XLogP3.30
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.06
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-acetyl-5-(difluoromethyl)-2-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

4-acetyl-2-(difluoromethyl)-5-iodobenzonitrile
CID 131327030
2-acetyl-4-(difluoromethyl)-5-methylbenzonitrile
CID 131329034
2-acetyl-3-(difluoromethyl)-5-iodobenzonitrile
CID 131327037
5-acetyl-2-(difluoromethyl)-4-(trifluoromethyl)benzonitrile
CID 171030905
ethyl 2-[4-cyano-2-(difluoromethyl)-5-iodophenyl]acetate
CID 134655241
5-acetyl-2-(difluoromethyl)-3-iodobenzonitrile
CID 131327033
2-acetyl-4-(difluoromethyl)-5-formylbenzonitrile
CID 171030940
methyl 5-cyano-4-(difluoromethyl)-2-iodobenzoate
CID 131322714
1-[2-bromo-4-(difluoromethyl)-5-iodophenyl]ethanone
CID 131547407
2-acetyl-5-ethoxy-4-iodobenzonitrile
CID 131546917
2-acetyl-5-bromo-3-(difluoromethyl)benzonitrile
CID 171000752
2-acetyl-5-(difluoromethyl)-4-iodobenzaldehyde
CID 131629832

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-5-(difluoromethyl)-2-iodobenzonitrile?
The IUPAC name of 4-acetyl-5-(difluoromethyl)-2-iodobenzonitrile (CID 131327034) is 4-acetyl-5-(difluoromethyl)-2-iodobenzonitrile.
What is the SMILES notation for 4-acetyl-5-(difluoromethyl)-2-iodobenzonitrile?
The canonical SMILES for 4-acetyl-5-(difluoromethyl)-2-iodobenzonitrile is CC(=O)c1cc(I)c(C#N)cc1C(F)F.
What is the InChIKey of 4-acetyl-5-(difluoromethyl)-2-iodobenzonitrile?
The InChIKey is RQMJNROFOMJBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F2INO/c1-5(15)7-3-9(13)6(4-14)2-8(7)10(11)12/h2-3,10H,1H3.
What are the key properties of 4-acetyl-5-(difluoromethyl)-2-iodobenzonitrile?
4-acetyl-5-(difluoromethyl)-2-iodobenzonitrile has a molecular weight of 321.06 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-5-(difluoromethyl)-2-iodobenzonitrile is sourced from PubChem (CID 131327034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).