2-(2-bromoacetyl)-5-fluoro-4-iodobenzonitrile

C9H4BrFINO — CID 171021895

IUPAC2-(2-bromoacetyl)-5-fluoro-4-iodobenzonitrile
SMILESN#Cc1cc(F)c(I)cc1C(=O)CBr
InChIInChI=1S/C9H4BrFINO/c10-3-9(14)6-2-8(12)7(11)1-5(6)4-13/h1-2H,3H2
InChIKeyKJGMWYKSZAKPKN-UHFFFAOYSA-N
MW367.94 g/mol
LogP2.88
Rot. Bonds2

About 2-(2-bromoacetyl)-5-fluoro-4-iodobenzonitrile

2-(2-bromoacetyl)-5-fluoro-4-iodobenzonitrile (PubChem CID 171021895) has the molecular formula C9H4BrFINO and a molecular weight of 367.94 g/mol. Its IUPAC name is 2-(2-bromoacetyl)-5-fluoro-4-iodobenzonitrile.

Molecular Properties

Compound Name2-(2-bromoacetyl)-5-fluoro-4-iodobenzonitrile
PubChem CID171021895
Molecular FormulaC9H4BrFINO
Molecular Weight367.94 g/mol
Exact Mass366.85
IUPAC Name2-(2-bromoacetyl)-5-fluoro-4-iodobenzonitrile
SMILESN#Cc1cc(F)c(I)cc1C(=O)CBr
InChIInChI=1S/C9H4BrFINO/c10-3-9(14)6-2-8(12)7(11)1-5(6)4-13/h1-2H,3H2
InChIKeyKJGMWYKSZAKPKN-UHFFFAOYSA-N
XLogP2.88
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.94
LogP ≤ 52.88
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

2-(2-bromoacetyl)-5-formyl-4-iodobenzonitrile
CID 171013095
2-(2-bromoacetyl)-4-iodo-5-methoxybenzonitrile
CID 171025481
2-(2-bromoacetyl)-5-iodo-4-(trifluoromethyl)benzonitrile
CID 171025067
2-(2-bromoacetyl)-5-iodo-4-nitrobenzonitrile
CID 171025621
2-cyano-5-fluoro-4-iodobenzoic acid
CID 130935447
4-(2-bromoacetyl)-2-hydroxy-5-iodobenzonitrile
CID 171019566
2-bromo-1-(2-chloro-5-fluoro-4-iodophenyl)ethanone
CID 171004382
5-(2-bromoacetyl)-4-fluoro-2-methylbenzonitrile
CID 171011077
4-(2-bromoacetyl)-3-fluoro-5-iodobenzonitrile
CID 171021896
4-(2-bromoacetyl)-5-iodo-2-methoxybenzonitrile
CID 171025402
3-(2-bromoacetyl)-4-hydroxy-5-iodobenzonitrile
CID 171019632
2-(2-bromoacetyl)-5-(trifluoromethyl)benzonitrile
CID 91882607

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromoacetyl)-5-fluoro-4-iodobenzonitrile?
The IUPAC name of 2-(2-bromoacetyl)-5-fluoro-4-iodobenzonitrile (CID 171021895) is 2-(2-bromoacetyl)-5-fluoro-4-iodobenzonitrile.
What is the SMILES notation for 2-(2-bromoacetyl)-5-fluoro-4-iodobenzonitrile?
The canonical SMILES for 2-(2-bromoacetyl)-5-fluoro-4-iodobenzonitrile is N#Cc1cc(F)c(I)cc1C(=O)CBr.
What is the InChIKey of 2-(2-bromoacetyl)-5-fluoro-4-iodobenzonitrile?
The InChIKey is KJGMWYKSZAKPKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4BrFINO/c10-3-9(14)6-2-8(12)7(11)1-5(6)4-13/h1-2H,3H2.
What are the key properties of 2-(2-bromoacetyl)-5-fluoro-4-iodobenzonitrile?
2-(2-bromoacetyl)-5-fluoro-4-iodobenzonitrile has a molecular weight of 367.94 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromoacetyl)-5-fluoro-4-iodobenzonitrile is sourced from PubChem (CID 171021895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).