2-(2-bromoacetyl)-6-methyl-4-(trifluoromethyl)benzonitrile

C11H7BrF3NO — CID 171028172

IUPAC2-(2-bromoacetyl)-6-methyl-4-(trifluoromethyl)benzonitrile
SMILESCc1cc(C(F)(F)F)cc(C(=O)CBr)c1C#N
InChIInChI=1S/C11H7BrF3NO/c1-6-2-7(11(13,14)15)3-8(9(6)5-16)10(17)4-12/h2-3H,4H2,1H3
InChIKeyKGEJGRMOHXZGJX-UHFFFAOYSA-N
MW306.08 g/mol
LogP3.46
Rot. Bonds2

About 2-(2-bromoacetyl)-6-methyl-4-(trifluoromethyl)benzonitrile

2-(2-bromoacetyl)-6-methyl-4-(trifluoromethyl)benzonitrile (PubChem CID 171028172) has the molecular formula C11H7BrF3NO and a molecular weight of 306.08 g/mol. Its IUPAC name is 2-(2-bromoacetyl)-6-methyl-4-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-(2-bromoacetyl)-6-methyl-4-(trifluoromethyl)benzonitrile
PubChem CID171028172
Molecular FormulaC11H7BrF3NO
Molecular Weight306.08 g/mol
Exact Mass304.97
IUPAC Name2-(2-bromoacetyl)-6-methyl-4-(trifluoromethyl)benzonitrile
SMILESCc1cc(C(F)(F)F)cc(C(=O)CBr)c1C#N
InChIInChI=1S/C11H7BrF3NO/c1-6-2-7(11(13,14)15)3-8(9(6)5-16)10(17)4-12/h2-3H,4H2,1H3
InChIKeyKGEJGRMOHXZGJX-UHFFFAOYSA-N
XLogP3.46
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.08
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(2-bromoacetyl)-6-methyl-4-(trifluoromethyl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-bromoacetyl)-4,6-dimethylbenzonitrile
CID 171015930
6-(2-bromoacetyl)-3-methyl-2-(trifluoromethyl)benzonitrile
CID 171028198
4-(2-bromoacetyl)-2-methyl-6-(trifluoromethyl)benzonitrile
CID 171028239
2-(2-bromoacetyl)-5-(trifluoromethyl)benzonitrile
CID 91882607
methyl 3-(bromomethyl)-2-cyano-5-(trifluoromethyl)benzoate
CID 134645924
2-(2-bromoacetyl)-6-methoxy-4-methylbenzonitrile
CID 171027071
2-bromo-1-[2-chloro-5-(trifluoromethyl)phenyl]ethanone
CID 2783183
5-(2-bromoacetyl)-4-fluoro-2-methylbenzonitrile
CID 171011077
methyl 2-cyano-3-ethyl-5-(trifluoromethyl)benzoate
CID 134647101
6-(2-bromoacetyl)-2-formyl-3-(trifluoromethyl)benzonitrile
CID 171012564
3-(2-bromoacetyl)-2-iodo-5-(trifluoromethyl)benzaldehyde
CID 171021391
2-amino-6-(2-bromoacetyl)-4-hydroxybenzonitrile
CID 171012382

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromoacetyl)-6-methyl-4-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-(2-bromoacetyl)-6-methyl-4-(trifluoromethyl)benzonitrile (CID 171028172) is 2-(2-bromoacetyl)-6-methyl-4-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-(2-bromoacetyl)-6-methyl-4-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-(2-bromoacetyl)-6-methyl-4-(trifluoromethyl)benzonitrile is Cc1cc(C(F)(F)F)cc(C(=O)CBr)c1C#N.
What is the InChIKey of 2-(2-bromoacetyl)-6-methyl-4-(trifluoromethyl)benzonitrile?
The InChIKey is KGEJGRMOHXZGJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrF3NO/c1-6-2-7(11(13,14)15)3-8(9(6)5-16)10(17)4-12/h2-3H,4H2,1H3.
What are the key properties of 2-(2-bromoacetyl)-6-methyl-4-(trifluoromethyl)benzonitrile?
2-(2-bromoacetyl)-6-methyl-4-(trifluoromethyl)benzonitrile has a molecular weight of 306.08 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromoacetyl)-6-methyl-4-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 171028172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).