4-(2-bromoacetyl)-3-fluoro-5-iodobenzonitrile

C9H4BrFINO — CID 171021896

IUPAC4-(2-bromoacetyl)-3-fluoro-5-iodobenzonitrile
SMILESN#Cc1cc(F)c(C(=O)CBr)c(I)c1
InChIInChI=1S/C9H4BrFINO/c10-3-8(14)9-6(11)1-5(4-13)2-7(9)12/h1-2H,3H2
InChIKeyTYDPIFICQDGFQR-UHFFFAOYSA-N
MW367.94 g/mol
LogP2.88
Rot. Bonds2

About 4-(2-bromoacetyl)-3-fluoro-5-iodobenzonitrile

4-(2-bromoacetyl)-3-fluoro-5-iodobenzonitrile (PubChem CID 171021896) has the molecular formula C9H4BrFINO and a molecular weight of 367.94 g/mol. Its IUPAC name is 4-(2-bromoacetyl)-3-fluoro-5-iodobenzonitrile.

Molecular Properties

Compound Name4-(2-bromoacetyl)-3-fluoro-5-iodobenzonitrile
PubChem CID171021896
Molecular FormulaC9H4BrFINO
Molecular Weight367.94 g/mol
Exact Mass366.85
IUPAC Name4-(2-bromoacetyl)-3-fluoro-5-iodobenzonitrile
SMILESN#Cc1cc(F)c(C(=O)CBr)c(I)c1
InChIInChI=1S/C9H4BrFINO/c10-3-8(14)9-6(11)1-5(4-13)2-7(9)12/h1-2H,3H2
InChIKeyTYDPIFICQDGFQR-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

4-(2-bromoacetyl)-3-formyl-5-iodobenzonitrile
CID 171013096
3-(2-bromoacetyl)-4-hydroxy-5-iodobenzonitrile
CID 171019632
2-bromo-1-(2,6-difluoro-4-iodophenyl)ethanone
CID 131349738
3-(2-bromoacetyl)-5-iodo-4-methylbenzonitrile
CID 171025613
3-[(2-acetyl-5-cyanophenyl)methyl]-4-(2-bromoacetyl)-5-fluorobenzonitrile
CID 131999072
2-(2-bromoacetyl)-5-fluoro-4-iodobenzonitrile
CID 171021895
3-fluoro-4,5-diiodobenzonitrile
CID 130840586
2-(2-bromoacetyl)-3-iodo-5-methylbenzonitrile
CID 171025914
4-(2-bromoacetyl)-2-hydroxy-5-iodobenzonitrile
CID 171019566
4-acetyl-3-iodo-5-(trifluoromethyl)benzonitrile
CID 171024784
6-amino-2-(2-bromoacetyl)-3-fluorobenzonitrile
CID 171011105
3-amino-4-(2-bromoacetyl)-5-nitrobenzonitrile
CID 171014382

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromoacetyl)-3-fluoro-5-iodobenzonitrile?
The IUPAC name of 4-(2-bromoacetyl)-3-fluoro-5-iodobenzonitrile (CID 171021896) is 4-(2-bromoacetyl)-3-fluoro-5-iodobenzonitrile.
What is the SMILES notation for 4-(2-bromoacetyl)-3-fluoro-5-iodobenzonitrile?
The canonical SMILES for 4-(2-bromoacetyl)-3-fluoro-5-iodobenzonitrile is N#Cc1cc(F)c(C(=O)CBr)c(I)c1.
What is the InChIKey of 4-(2-bromoacetyl)-3-fluoro-5-iodobenzonitrile?
The InChIKey is TYDPIFICQDGFQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4BrFINO/c10-3-8(14)9-6(11)1-5(4-13)2-7(9)12/h1-2H,3H2.
What are the key properties of 4-(2-bromoacetyl)-3-fluoro-5-iodobenzonitrile?
4-(2-bromoacetyl)-3-fluoro-5-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 4-(2-bromoacetyl)-3-fluoro-5-iodobenzonitrile is sourced from PubChem (CID 171021896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).