2-[2-(2-bromopropanoyl)-6-(trifluoromethoxy)phenyl]acetonitrile

C12H9BrF3NO2 — CID 170838179

IUPAC2-[2-(2-bromopropanoyl)-6-(trifluoromethoxy)phenyl]acetonitrile
SMILESCC(Br)C(=O)c1cccc(OC(F)(F)F)c1CC#N
InChIInChI=1S/C12H9BrF3NO2/c1-7(13)11(18)9-3-2-4-10(8(9)5-6-17)19-12(14,15)16/h2-4,7H,5H2,1H3
InChIKeyDXCSVDIXLXVJQR-UHFFFAOYSA-N
MW336.11 g/mol
LogP3.62
Rot. Bonds4

About 2-[2-(2-bromopropanoyl)-6-(trifluoromethoxy)phenyl]acetonitrile

2-[2-(2-bromopropanoyl)-6-(trifluoromethoxy)phenyl]acetonitrile (PubChem CID 170838179) has the molecular formula C12H9BrF3NO2 and a molecular weight of 336.11 g/mol. Its IUPAC name is 2-[2-(2-bromopropanoyl)-6-(trifluoromethoxy)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-(2-bromopropanoyl)-6-(trifluoromethoxy)phenyl]acetonitrile
PubChem CID170838179
Molecular FormulaC12H9BrF3NO2
Molecular Weight336.11 g/mol
Exact Mass334.98
IUPAC Name2-[2-(2-bromopropanoyl)-6-(trifluoromethoxy)phenyl]acetonitrile
SMILESCC(Br)C(=O)c1cccc(OC(F)(F)F)c1CC#N
InChIInChI=1S/C12H9BrF3NO2/c1-7(13)11(18)9-3-2-4-10(8(9)5-6-17)19-12(14,15)16/h2-4,7H,5H2,1H3
InChIKeyDXCSVDIXLXVJQR-UHFFFAOYSA-N
XLogP3.62
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.11
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[2-(2-bromopropanoyl)-6-(trifluoromethoxy)phenyl]acetonitrile 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-(1-chloro-2-oxopropyl)-6-(trifluoromethoxy)phenyl]acetonitrile
CID 170837599
2-bromo-1-[2-fluoro-3-(trifluoromethoxy)phenyl]propan-1-one
CID 134619087
2-bromo-1-[2-ethoxy-3-(trifluoromethoxy)phenyl]propan-1-one
CID 134618682
2-[2-(2-bromopropanoyl)-6-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid
CID 135741003
2-bromo-1-[5-fluoro-2-(trifluoromethoxy)phenyl]propan-1-one
CID 119018750
2-bromo-1-[2-sulfanyl-6-(trifluoromethoxy)phenyl]propan-1-one
CID 170837880
2-[2-ethyl-3-(trifluoromethoxy)phenyl]acetonitrile
CID 170999109
2-bromo-1-[4-methyl-2-(trifluoromethoxy)phenyl]propan-1-one
CID 134627410
2-bromo-1-[5-chloro-2-(trifluoromethoxy)phenyl]propan-1-one
CID 134619292
2-bromo-1-[2-(hydroxymethyl)-3-(trifluoromethyl)phenyl]propan-1-one
CID 170838180
2-bromo-1-[2-(bromomethyl)-3-methoxyphenyl]propan-1-one
CID 131405805
2-[2-(difluoromethoxy)-6-propanoylphenyl]acetonitrile
CID 118842906

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-bromopropanoyl)-6-(trifluoromethoxy)phenyl]acetonitrile?
The IUPAC name of 2-[2-(2-bromopropanoyl)-6-(trifluoromethoxy)phenyl]acetonitrile (CID 170838179) is 2-[2-(2-bromopropanoyl)-6-(trifluoromethoxy)phenyl]acetonitrile.
What is the SMILES notation for 2-[2-(2-bromopropanoyl)-6-(trifluoromethoxy)phenyl]acetonitrile?
The canonical SMILES for 2-[2-(2-bromopropanoyl)-6-(trifluoromethoxy)phenyl]acetonitrile is CC(Br)C(=O)c1cccc(OC(F)(F)F)c1CC#N.
What is the InChIKey of 2-[2-(2-bromopropanoyl)-6-(trifluoromethoxy)phenyl]acetonitrile?
The InChIKey is DXCSVDIXLXVJQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrF3NO2/c1-7(13)11(18)9-3-2-4-10(8(9)5-6-17)19-12(14,15)16/h2-4,7H,5H2,1H3.
What are the key properties of 2-[2-(2-bromopropanoyl)-6-(trifluoromethoxy)phenyl]acetonitrile?
2-[2-(2-bromopropanoyl)-6-(trifluoromethoxy)phenyl]acetonitrile has a molecular weight of 336.11 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-bromopropanoyl)-6-(trifluoromethoxy)phenyl]acetonitrile is sourced from PubChem (CID 170838179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).