4-[3-(2-bromoacetyl)-2-methyl-5-(trifluoromethyl)pyrrol-1-yl]benzonitrile

C15H10BrF3N2O — CID 153386872

IUPAC4-[3-(2-bromoacetyl)-2-methyl-5-(trifluoromethyl)pyrrol-1-yl]benzonitrile
SMILESCc1c(C(=O)CBr)cc(C(F)(F)F)n1-c1ccc(C#N)cc1
InChIInChI=1S/C15H10BrF3N2O/c1-9-12(13(22)7-16)6-14(15(17,18)19)21(9)11-4-2-10(8-20)3-5-11/h2-6H,7H2,1H3
InChIKeyARQFFZSJUGYXBL-UHFFFAOYSA-N
MW371.16 g/mol
LogP4.25
Rot. Bonds3

About 4-[3-(2-bromoacetyl)-2-methyl-5-(trifluoromethyl)pyrrol-1-yl]benzonitrile

4-[3-(2-bromoacetyl)-2-methyl-5-(trifluoromethyl)pyrrol-1-yl]benzonitrile (PubChem CID 153386872) has the molecular formula C15H10BrF3N2O and a molecular weight of 371.16 g/mol. Its IUPAC name is 4-[3-(2-bromoacetyl)-2-methyl-5-(trifluoromethyl)pyrrol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-(2-bromoacetyl)-2-methyl-5-(trifluoromethyl)pyrrol-1-yl]benzonitrile
PubChem CID153386872
Molecular FormulaC15H10BrF3N2O
Molecular Weight371.16 g/mol
Exact Mass369.99
IUPAC Name4-[3-(2-bromoacetyl)-2-methyl-5-(trifluoromethyl)pyrrol-1-yl]benzonitrile
SMILESCc1c(C(=O)CBr)cc(C(F)(F)F)n1-c1ccc(C#N)cc1
InChIInChI=1S/C15H10BrF3N2O/c1-9-12(13(22)7-16)6-14(15(17,18)19)21(9)11-4-2-10(8-20)3-5-11/h2-6H,7H2,1H3
InChIKeyARQFFZSJUGYXBL-UHFFFAOYSA-N
XLogP4.25
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.16
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-[3-(3,3-dimethylbutanoyl)-2,5-dimethylpyrrol-1-yl]benzonitrile
CID 156523104
4-[5-cyclohexyl-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile;4-[5-cyclopentyl-3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile;4-[3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methyl-5-(trifluoromethyl)pyrrol-1-yl]benzonitrile
CID 157193677
4-[5-tert-butyl-3-[2-[(2R)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2-methylpyrrol-1-yl]benzonitrile
CID 153386622
4-[4-(2-bromoacetyl)-1-(4-cyanophenyl)-3,5-dimethylpyrrol-2-yl]benzonitrile
CID 153386880
ethane;4-[2-methyl-5-(4-methylsulfanylbutyl)-3-propanoylpyrrol-1-yl]benzonitrile
CID 153386587
2-(2-bromoacetyl)-6-methyl-4-(trifluoromethyl)benzonitrile
CID 171028172
4-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]-N-[1-(4-cyanophenyl)-2,5-dimethylpyrrol-3-yl]benzonitrilium
CID 153386899
[2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-cyanobenzoate
CID 2470136
6-(2-bromoacetyl)-3-methyl-2-(trifluoromethyl)benzonitrile
CID 171028198
2-(2-bromoacetyl)-5-(trifluoromethyl)benzonitrile
CID 91882607
ethane;4-(2,3,5-trimethylpyrrol-1-yl)benzonitrile
CID 153386821
1-(4-cyanophenyl)-2,5-dimethyl-N-methylsulfonylpyrrole-3-carboxamide
CID 146154363

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-bromoacetyl)-2-methyl-5-(trifluoromethyl)pyrrol-1-yl]benzonitrile?
The IUPAC name of 4-[3-(2-bromoacetyl)-2-methyl-5-(trifluoromethyl)pyrrol-1-yl]benzonitrile (CID 153386872) is 4-[3-(2-bromoacetyl)-2-methyl-5-(trifluoromethyl)pyrrol-1-yl]benzonitrile.
What is the SMILES notation for 4-[3-(2-bromoacetyl)-2-methyl-5-(trifluoromethyl)pyrrol-1-yl]benzonitrile?
The canonical SMILES for 4-[3-(2-bromoacetyl)-2-methyl-5-(trifluoromethyl)pyrrol-1-yl]benzonitrile is Cc1c(C(=O)CBr)cc(C(F)(F)F)n1-c1ccc(C#N)cc1.
What is the InChIKey of 4-[3-(2-bromoacetyl)-2-methyl-5-(trifluoromethyl)pyrrol-1-yl]benzonitrile?
The InChIKey is ARQFFZSJUGYXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrF3N2O/c1-9-12(13(22)7-16)6-14(15(17,18)19)21(9)11-4-2-10(8-20)3-5-11/h2-6H,7H2,1H3.
What are the key properties of 4-[3-(2-bromoacetyl)-2-methyl-5-(trifluoromethyl)pyrrol-1-yl]benzonitrile?
4-[3-(2-bromoacetyl)-2-methyl-5-(trifluoromethyl)pyrrol-1-yl]benzonitrile has a molecular weight of 371.16 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-bromoacetyl)-2-methyl-5-(trifluoromethyl)pyrrol-1-yl]benzonitrile is sourced from PubChem (CID 153386872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).