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

C10H5BrF3NO — CID 91882607

IUPAC2-(2-bromoacetyl)-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1C(=O)CBr
InChIInChI=1S/C10H5BrF3NO/c11-4-9(16)8-2-1-7(10(12,13)14)3-6(8)5-15/h1-3H,4H2
InChIKeyRUTGXNQUORKDNQ-UHFFFAOYSA-N
MW292.05 g/mol
LogP3.15
Rot. Bonds2

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

2-(2-bromoacetyl)-5-(trifluoromethyl)benzonitrile (PubChem CID 91882607) has the molecular formula C10H5BrF3NO and a molecular weight of 292.05 g/mol. Its IUPAC name is 2-(2-bromoacetyl)-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-(2-bromoacetyl)-5-(trifluoromethyl)benzonitrile
PubChem CID91882607
Molecular FormulaC10H5BrF3NO
Molecular Weight292.05 g/mol
Exact Mass290.95
IUPAC Name2-(2-bromoacetyl)-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1C(=O)CBr
InChIInChI=1S/C10H5BrF3NO/c11-4-9(16)8-2-1-7(10(12,13)14)3-6(8)5-15/h1-3H,4H2
InChIKeyRUTGXNQUORKDNQ-UHFFFAOYSA-N
XLogP3.15
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.05
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1-[2-chloro-5-(trifluoromethyl)phenyl]ethanone
CID 2783183
2-(2-bromoacetyl)-5-nitrobenzonitrile
CID 88928904
2-(2-bromoacetyl)-5-iodo-4-(trifluoromethyl)benzonitrile
CID 171025067
2-(2-bromoacetyl)-5-methoxybenzonitrile
CID 130066531
2-(2-bromoacetyl)-6-methyl-4-(trifluoromethyl)benzonitrile
CID 171028172
4-(2-bromoacetyl)-2-nitro-3-(trifluoromethyl)benzonitrile
CID 170996585
bis[2-(bromomethyl)-4-(trifluoromethyl)phenyl]methanone
CID 139698594
2-ethyl-5-(trifluoromethyl)benzonitrile
CID 66612776
4-(2-bromoacetyl)-2,3-dichlorobenzonitrile
CID 171008228
2-(2-bromoacetyl)-5-fluoro-4-iodobenzonitrile
CID 171021895
N-[2-cyano-4-(trifluoromethyl)phenyl]acetamide
CID 67798826
6-(2-bromoacetyl)-3-methyl-2-(trifluoromethyl)benzonitrile
CID 171028198

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromoacetyl)-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-(2-bromoacetyl)-5-(trifluoromethyl)benzonitrile (CID 91882607) is 2-(2-bromoacetyl)-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-(2-bromoacetyl)-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-(2-bromoacetyl)-5-(trifluoromethyl)benzonitrile is N#Cc1cc(C(F)(F)F)ccc1C(=O)CBr.
What is the InChIKey of 2-(2-bromoacetyl)-5-(trifluoromethyl)benzonitrile?
The InChIKey is RUTGXNQUORKDNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5BrF3NO/c11-4-9(16)8-2-1-7(10(12,13)14)3-6(8)5-15/h1-3H,4H2.
What are the key properties of 2-(2-bromoacetyl)-5-(trifluoromethyl)benzonitrile?
2-(2-bromoacetyl)-5-(trifluoromethyl)benzonitrile has a molecular weight of 292.05 g/mol, XLogP of 3.15, 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-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 91882607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).