4-(2-chloroacetyl)-2-fluoro-6-iodobenzonitrile

C9H4ClFINO — CID 171021898

IUPAC4-(2-chloroacetyl)-2-fluoro-6-iodobenzonitrile
SMILESN#Cc1c(F)cc(C(=O)CCl)cc1I
InChIInChI=1S/C9H4ClFINO/c10-3-9(14)5-1-7(11)6(4-13)8(12)2-5/h1-2H,3H2
InChIKeyLLVNBDUMUMKOBF-UHFFFAOYSA-N
MW323.49 g/mol
LogP2.72
Rot. Bonds2

About 4-(2-chloroacetyl)-2-fluoro-6-iodobenzonitrile

4-(2-chloroacetyl)-2-fluoro-6-iodobenzonitrile (PubChem CID 171021898) has the molecular formula C9H4ClFINO and a molecular weight of 323.49 g/mol. Its IUPAC name is 4-(2-chloroacetyl)-2-fluoro-6-iodobenzonitrile.

Molecular Properties

Compound Name4-(2-chloroacetyl)-2-fluoro-6-iodobenzonitrile
PubChem CID171021898
Molecular FormulaC9H4ClFINO
Molecular Weight323.49 g/mol
Exact Mass322.90
IUPAC Name4-(2-chloroacetyl)-2-fluoro-6-iodobenzonitrile
SMILESN#Cc1c(F)cc(C(=O)CCl)cc1I
InChIInChI=1S/C9H4ClFINO/c10-3-9(14)5-1-7(11)6(4-13)8(12)2-5/h1-2H,3H2
InChIKeyLLVNBDUMUMKOBF-UHFFFAOYSA-N
XLogP2.72
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.49
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(2-chloroacetyl)-2-iodo-6-methylbenzonitrile
CID 171025818
4-(2-chloroacetyl)-2-formyl-6-iodobenzonitrile
CID 171013098
2-(2-chloroacetyl)-6-fluoro-4-hydroxybenzonitrile
CID 171020679
2-fluoro-4,6-diiodobenzonitrile
CID 118997099
2-(2-chloroacetyl)-6-hydroxy-4-iodobenzonitrile
CID 171020132
2-(2-chloroacetyl)-3-hydroxy-6-iodobenzonitrile
CID 171019496
2-(2-chloroacetyl)-5-fluoro-4-hydroxybenzonitrile
CID 171020892
4-(2-chloroacetyl)-5-iodo-2-(trifluoromethyl)benzonitrile
CID 171024904
2-(2-bromoacetyl)-5-fluoro-4-iodobenzonitrile
CID 171021895
4-(2-chloroacetyl)-3-fluoro-2-iodobenzonitrile
CID 171021646
5-(2-chloroacetyl)-4-fluoro-2-methylbenzonitrile
CID 171010953
2-(2-chloroacetyl)-5-iodo-4-methylbenzonitrile
CID 171025775

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloroacetyl)-2-fluoro-6-iodobenzonitrile?
The IUPAC name of 4-(2-chloroacetyl)-2-fluoro-6-iodobenzonitrile (CID 171021898) is 4-(2-chloroacetyl)-2-fluoro-6-iodobenzonitrile.
What is the SMILES notation for 4-(2-chloroacetyl)-2-fluoro-6-iodobenzonitrile?
The canonical SMILES for 4-(2-chloroacetyl)-2-fluoro-6-iodobenzonitrile is N#Cc1c(F)cc(C(=O)CCl)cc1I.
What is the InChIKey of 4-(2-chloroacetyl)-2-fluoro-6-iodobenzonitrile?
The InChIKey is LLVNBDUMUMKOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4ClFINO/c10-3-9(14)5-1-7(11)6(4-13)8(12)2-5/h1-2H,3H2.
What are the key properties of 4-(2-chloroacetyl)-2-fluoro-6-iodobenzonitrile?
4-(2-chloroacetyl)-2-fluoro-6-iodobenzonitrile has a molecular weight of 323.49 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroacetyl)-2-fluoro-6-iodobenzonitrile is sourced from PubChem (CID 171021898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).