4-(2-chloroacetyl)-3-fluoro-2-iodobenzonitrile

C9H4ClFINO — CID 171021646

IUPAC4-(2-chloroacetyl)-3-fluoro-2-iodobenzonitrile
SMILESN#Cc1ccc(C(=O)CCl)c(F)c1I
InChIInChI=1S/C9H4ClFINO/c10-3-7(14)6-2-1-5(4-13)9(12)8(6)11/h1-2H,3H2
InChIKeyDRBMVYBGFKCLTH-UHFFFAOYSA-N
MW323.49 g/mol
LogP2.72
Rot. Bonds2

About 4-(2-chloroacetyl)-3-fluoro-2-iodobenzonitrile

4-(2-chloroacetyl)-3-fluoro-2-iodobenzonitrile (PubChem CID 171021646) has the molecular formula C9H4ClFINO and a molecular weight of 323.49 g/mol. Its IUPAC name is 4-(2-chloroacetyl)-3-fluoro-2-iodobenzonitrile.

Molecular Properties

Compound Name4-(2-chloroacetyl)-3-fluoro-2-iodobenzonitrile
PubChem CID171021646
Molecular FormulaC9H4ClFINO
Molecular Weight323.49 g/mol
Exact Mass322.90
IUPAC Name4-(2-chloroacetyl)-3-fluoro-2-iodobenzonitrile
SMILESN#Cc1ccc(C(=O)CCl)c(F)c1I
InChIInChI=1S/C9H4ClFINO/c10-3-7(14)6-2-1-5(4-13)9(12)8(6)11/h1-2H,3H2
InChIKeyDRBMVYBGFKCLTH-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-cyano-3-fluoro-2-iodobenzoyl chloride
CID 171022102
2-chloro-1-(3-fluoro-2-iodo-4-methylphenyl)ethanone
CID 171011725
6-(2-chloroacetyl)-2-fluoro-3-methylbenzonitrile
CID 171011400
3-(2-chloroacetyl)-2-fluoro-5-methylbenzonitrile
CID 171011078
2-chloro-1-(2,3-difluoro-4-methylphenyl)ethanone
CID 130981144
2-chloro-1-(2,3-difluoro-4-hydroxyphenyl)ethanone
CID 130769171
2-(2-chloroacetyl)-5-fluoro-4-hydroxybenzonitrile
CID 171020892
2-(2-chloroacetyl)-3-iodo-4-methoxybenzonitrile
CID 171025544
3-(2-chloroacetyl)-2-iodo-5-nitrobenzonitrile
CID 171025724
4-(2-chloroacetyl)-5-iodo-2-(trifluoromethyl)benzonitrile
CID 171024904
4-acetyl-3-chloro-2-iodobenzonitrile
CID 171009684
5-(2-chloroacetyl)-4-fluoro-2-methylbenzonitrile
CID 171010953

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloroacetyl)-3-fluoro-2-iodobenzonitrile?
The IUPAC name of 4-(2-chloroacetyl)-3-fluoro-2-iodobenzonitrile (CID 171021646) is 4-(2-chloroacetyl)-3-fluoro-2-iodobenzonitrile.
What is the SMILES notation for 4-(2-chloroacetyl)-3-fluoro-2-iodobenzonitrile?
The canonical SMILES for 4-(2-chloroacetyl)-3-fluoro-2-iodobenzonitrile is N#Cc1ccc(C(=O)CCl)c(F)c1I.
What is the InChIKey of 4-(2-chloroacetyl)-3-fluoro-2-iodobenzonitrile?
The InChIKey is DRBMVYBGFKCLTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4ClFINO/c10-3-7(14)6-2-1-5(4-13)9(12)8(6)11/h1-2H,3H2.
What are the key properties of 4-(2-chloroacetyl)-3-fluoro-2-iodobenzonitrile?
4-(2-chloroacetyl)-3-fluoro-2-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)-3-fluoro-2-iodobenzonitrile is sourced from PubChem (CID 171021646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).