6-(2-bromoacetyl)-3-methyl-2-(trifluoromethyl)benzonitrile

C11H7BrF3NO — CID 171028198

IUPAC6-(2-bromoacetyl)-3-methyl-2-(trifluoromethyl)benzonitrile
SMILESCc1ccc(C(=O)CBr)c(C#N)c1C(F)(F)F
InChIInChI=1S/C11H7BrF3NO/c1-6-2-3-7(9(17)4-12)8(5-16)10(6)11(13,14)15/h2-3H,4H2,1H3
InChIKeyJVZAYJBURKJCON-UHFFFAOYSA-N
MW306.08 g/mol
LogP3.46
Rot. Bonds2

About 6-(2-bromoacetyl)-3-methyl-2-(trifluoromethyl)benzonitrile

6-(2-bromoacetyl)-3-methyl-2-(trifluoromethyl)benzonitrile (PubChem CID 171028198) has the molecular formula C11H7BrF3NO and a molecular weight of 306.08 g/mol. Its IUPAC name is 6-(2-bromoacetyl)-3-methyl-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name6-(2-bromoacetyl)-3-methyl-2-(trifluoromethyl)benzonitrile
PubChem CID171028198
Molecular FormulaC11H7BrF3NO
Molecular Weight306.08 g/mol
Exact Mass304.97
IUPAC Name6-(2-bromoacetyl)-3-methyl-2-(trifluoromethyl)benzonitrile
SMILESCc1ccc(C(=O)CBr)c(C#N)c1C(F)(F)F
InChIInChI=1S/C11H7BrF3NO/c1-6-2-3-7(9(17)4-12)8(5-16)10(6)11(13,14)15/h2-3H,4H2,1H3
InChIKeyJVZAYJBURKJCON-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'}

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Related Compounds

2-(2-bromoacetyl)-6-methyl-4-(trifluoromethyl)benzonitrile
CID 171028172
6-(2-bromoacetyl)-2-formyl-3-(trifluoromethyl)benzonitrile
CID 171012564
3-cyano-4-methyl-2-(trifluoromethyl)benzoyl chloride
CID 171028208
6-(2-bromoacetyl)-2-fluoro-3-hydroxybenzonitrile
CID 171020748
4-(2-bromoacetyl)-2-nitro-3-(trifluoromethyl)benzonitrile
CID 170996585
ethyl 2-cyano-4-sulfanyl-3-(trifluoromethyl)benzoate
CID 134643325
4-(2-bromoacetyl)-2-methyl-6-(trifluoromethyl)benzonitrile
CID 171028239
2-(2-bromoacetyl)-4,6-dimethylbenzonitrile
CID 171015930
6-(2-chloroacetyl)-2-fluoro-3-methylbenzonitrile
CID 171011400
3-(2-chloroacetyl)-6-hydroxy-2-(trifluoromethyl)benzonitrile
CID 171019260
2-(2-bromoacetyl)-5-(trifluoromethyl)benzonitrile
CID 91882607
2-(2-chloroacetyl)-4-methyl-3-(trifluoromethyl)benzonitrile
CID 171028302

Frequently Asked Questions

What is the IUPAC name of 6-(2-bromoacetyl)-3-methyl-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 6-(2-bromoacetyl)-3-methyl-2-(trifluoromethyl)benzonitrile (CID 171028198) is 6-(2-bromoacetyl)-3-methyl-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 6-(2-bromoacetyl)-3-methyl-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 6-(2-bromoacetyl)-3-methyl-2-(trifluoromethyl)benzonitrile is Cc1ccc(C(=O)CBr)c(C#N)c1C(F)(F)F.
What is the InChIKey of 6-(2-bromoacetyl)-3-methyl-2-(trifluoromethyl)benzonitrile?
The InChIKey is JVZAYJBURKJCON-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrF3NO/c1-6-2-3-7(9(17)4-12)8(5-16)10(6)11(13,14)15/h2-3H,4H2,1H3.
What are the key properties of 6-(2-bromoacetyl)-3-methyl-2-(trifluoromethyl)benzonitrile?
6-(2-bromoacetyl)-3-methyl-2-(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 6-(2-bromoacetyl)-3-methyl-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 171028198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).