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

C11H7BrF3NO — CID 171028239

IUPAC4-(2-bromoacetyl)-2-methyl-6-(trifluoromethyl)benzonitrile
SMILESCc1cc(C(=O)CBr)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C11H7BrF3NO/c1-6-2-7(10(17)4-12)3-9(8(6)5-16)11(13,14)15/h2-3H,4H2,1H3
InChIKeyIWIVYHPTWAKSGB-UHFFFAOYSA-N
MW306.08 g/mol
LogP3.46
Rot. Bonds2

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

4-(2-bromoacetyl)-2-methyl-6-(trifluoromethyl)benzonitrile (PubChem CID 171028239) has the molecular formula C11H7BrF3NO and a molecular weight of 306.08 g/mol. Its IUPAC name is 4-(2-bromoacetyl)-2-methyl-6-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(2-bromoacetyl)-2-methyl-6-(trifluoromethyl)benzonitrile
PubChem CID171028239
Molecular FormulaC11H7BrF3NO
Molecular Weight306.08 g/mol
Exact Mass304.97
IUPAC Name4-(2-bromoacetyl)-2-methyl-6-(trifluoromethyl)benzonitrile
SMILESCc1cc(C(=O)CBr)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C11H7BrF3NO/c1-6-2-7(10(17)4-12)3-9(8(6)5-16)11(13,14)15/h2-3H,4H2,1H3
InChIKeyIWIVYHPTWAKSGB-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)-3-methyl-2-(trifluoromethyl)benzonitrile
CID 171028198
2-(2-bromoacetyl)-4,6-dimethylbenzonitrile
CID 171015930
2-bromo-1-[3-bromo-4-fluoro-5-(trifluoromethyl)phenyl]ethanone
CID 171001768
5-(2-bromoacetyl)-3-hydroxy-2-(trifluoromethyl)benzonitrile
CID 171019624
(3Z,6Z)-3-[cyano-[4-cyano-3-methyl-5-(trifluoromethyl)phenyl]methylidene]-6-[cyano-[3,4-dicyano-5-(trifluoromethyl)phenyl]methylidene]-4,5-difluorocyclohexa-1,4-diene-1,2-dicarbonitrile
CID 170098448
4-acetyl-2-hydroxy-6-(trifluoromethyl)benzonitrile
CID 171019026
2-bromo-1-[4-ethyl-3-(trifluoromethyl)phenyl]ethanone
CID 91882617
2-(2-bromoacetyl)-5-hydroxy-3-(trifluoromethyl)benzonitrile
CID 171019982
4-(2-chloroacetyl)-2-iodo-6-methylbenzonitrile
CID 171025818
1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-bromoethanone
CID 13355521
2-(2-bromoacetyl)-5-iodo-4-(trifluoromethyl)benzonitrile
CID 171025067

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromoacetyl)-2-methyl-6-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(2-bromoacetyl)-2-methyl-6-(trifluoromethyl)benzonitrile (CID 171028239) is 4-(2-bromoacetyl)-2-methyl-6-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(2-bromoacetyl)-2-methyl-6-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(2-bromoacetyl)-2-methyl-6-(trifluoromethyl)benzonitrile is Cc1cc(C(=O)CBr)cc(C(F)(F)F)c1C#N.
What is the InChIKey of 4-(2-bromoacetyl)-2-methyl-6-(trifluoromethyl)benzonitrile?
The InChIKey is IWIVYHPTWAKSGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrF3NO/c1-6-2-7(10(17)4-12)3-9(8(6)5-16)11(13,14)15/h2-3H,4H2,1H3.
What are the key properties of 4-(2-bromoacetyl)-2-methyl-6-(trifluoromethyl)benzonitrile?
4-(2-bromoacetyl)-2-methyl-6-(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 4-(2-bromoacetyl)-2-methyl-6-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 171028239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).