2-(2-bromoacetyl)-5-iodo-4-(trifluoromethyl)benzonitrile

C10H4BrF3INO — CID 171025067

IUPAC2-(2-bromoacetyl)-5-iodo-4-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(I)c(C(F)(F)F)cc1C(=O)CBr
InChIInChI=1S/C10H4BrF3INO/c11-3-9(17)6-2-7(10(12,13)14)8(15)1-5(6)4-16/h1-2H,3H2
InChIKeyVPMSCOLHIFJDET-UHFFFAOYSA-N
MW417.95 g/mol
LogP3.76
Rot. Bonds2

About 2-(2-bromoacetyl)-5-iodo-4-(trifluoromethyl)benzonitrile

2-(2-bromoacetyl)-5-iodo-4-(trifluoromethyl)benzonitrile (PubChem CID 171025067) has the molecular formula C10H4BrF3INO and a molecular weight of 417.95 g/mol. Its IUPAC name is 2-(2-bromoacetyl)-5-iodo-4-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-(2-bromoacetyl)-5-iodo-4-(trifluoromethyl)benzonitrile
PubChem CID171025067
Molecular FormulaC10H4BrF3INO
Molecular Weight417.95 g/mol
Exact Mass416.85
IUPAC Name2-(2-bromoacetyl)-5-iodo-4-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(I)c(C(F)(F)F)cc1C(=O)CBr
InChIInChI=1S/C10H4BrF3INO/c11-3-9(17)6-2-7(10(12,13)14)8(15)1-5(6)4-16/h1-2H,3H2
InChIKeyVPMSCOLHIFJDET-UHFFFAOYSA-N
XLogP3.76
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.95
LogP ≤ 53.76
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-fluoro-4-iodobenzonitrile
CID 171021895
methyl 2-cyano-4-iodo-5-(trifluoromethyl)benzoate
CID 134647756
4-(2-chloroacetyl)-5-iodo-2-(trifluoromethyl)benzonitrile
CID 171024904
2-(2-bromoacetyl)-5-iodo-4-nitrobenzonitrile
CID 171025621
2-(2-bromoacetyl)-5-(trifluoromethyl)benzonitrile
CID 91882607
4-(2-bromoacetyl)-2-hydroxy-5-iodobenzonitrile
CID 171019566
2-(2-bromoacetyl)-5-formyl-4-iodobenzonitrile
CID 171013095
2-(2-bromoacetyl)-4-iodo-5-methoxybenzonitrile
CID 171025481
4-(2-bromoacetyl)-5-iodo-2-methoxybenzonitrile
CID 171025402
2-(2-bromoacetyl)-5-hydroxy-3-(trifluoromethyl)benzonitrile
CID 171019982
2-bromo-1-[4-chloro-5-iodo-2-(trifluoromethyl)phenyl]ethanone
CID 171030119
2-bromo-1-[4-iodo-2-(trifluoromethyl)phenyl]ethanone
CID 91882548

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromoacetyl)-5-iodo-4-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-(2-bromoacetyl)-5-iodo-4-(trifluoromethyl)benzonitrile (CID 171025067) is 2-(2-bromoacetyl)-5-iodo-4-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-(2-bromoacetyl)-5-iodo-4-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-(2-bromoacetyl)-5-iodo-4-(trifluoromethyl)benzonitrile is N#Cc1cc(I)c(C(F)(F)F)cc1C(=O)CBr.
What is the InChIKey of 2-(2-bromoacetyl)-5-iodo-4-(trifluoromethyl)benzonitrile?
The InChIKey is VPMSCOLHIFJDET-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4BrF3INO/c11-3-9(17)6-2-7(10(12,13)14)8(15)1-5(6)4-16/h1-2H,3H2.
What are the key properties of 2-(2-bromoacetyl)-5-iodo-4-(trifluoromethyl)benzonitrile?
2-(2-bromoacetyl)-5-iodo-4-(trifluoromethyl)benzonitrile has a molecular weight of 417.95 g/mol, XLogP of 3.76, 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-iodo-4-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 171025067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).