6-(2-bromoacetyl)-4-(trifluoromethyl)-2,3-dihydroisoindol-1-one

C11H7BrF3NO2 — CID 167420919

IUPAC6-(2-bromoacetyl)-4-(trifluoromethyl)-2,3-dihydroisoindol-1-one
SMILESO=C(CBr)c1cc2c(c(C(F)(F)F)c1)CNC2=O
InChIInChI=1S/C11H7BrF3NO2/c12-3-9(17)5-1-6-7(4-16-10(6)18)8(2-5)11(13,14)15/h1-2H,3-4H2,(H,16,18)
InChIKeyIYQGVSALLXWELV-UHFFFAOYSA-N
MW322.08 g/mol
LogP2.53
Rot. Bonds2

About 6-(2-bromoacetyl)-4-(trifluoromethyl)-2,3-dihydroisoindol-1-one

6-(2-bromoacetyl)-4-(trifluoromethyl)-2,3-dihydroisoindol-1-one (PubChem CID 167420919) has the molecular formula C11H7BrF3NO2 and a molecular weight of 322.08 g/mol. Its IUPAC name is 6-(2-bromoacetyl)-4-(trifluoromethyl)-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name6-(2-bromoacetyl)-4-(trifluoromethyl)-2,3-dihydroisoindol-1-one
PubChem CID167420919
Molecular FormulaC11H7BrF3NO2
Molecular Weight322.08 g/mol
Exact Mass320.96
IUPAC Name6-(2-bromoacetyl)-4-(trifluoromethyl)-2,3-dihydroisoindol-1-one
SMILESO=C(CBr)c1cc2c(c(C(F)(F)F)c1)CNC2=O
InChIInChI=1S/C11H7BrF3NO2/c12-3-9(17)5-1-6-7(4-16-10(6)18)8(2-5)11(13,14)15/h1-2H,3-4H2,(H,16,18)
InChIKeyIYQGVSALLXWELV-UHFFFAOYSA-N
XLogP2.53
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.08
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-4-(trifluoromethyl)-2,3-dihydroisoindol-1-one;methyl 5-bromo-2-(bromomethyl)-3-(trifluoromethyl)benzoate
CID 167566957
2-bromo-1-[3-bromo-4-fluoro-5-(trifluoromethyl)phenyl]ethanone
CID 171001768
6-(morpholin-4-ylmethyl)-4-(trifluoromethyl)-2,3-dihydroisoindol-1-one
CID 155449752
1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-bromoethanone
CID 13355521
6-[[[(2R)-2-hydroxycyclopentyl]amino]methyl]-4-(trifluoromethyl)-2,3-dihydroisoindol-1-one
CID 165410858
2-bromo-1-[4-ethyl-3-(trifluoromethyl)phenyl]ethanone
CID 91882617
4-(2-bromoacetyl)-2-methyl-6-(trifluoromethyl)benzonitrile
CID 171028239
6-[(1S)-1-[(1-methylcyclobutyl)amino]ethyl]-4-(trifluoromethyl)-2,3-dihydroisoindol-1-one
CID 175947783
6-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-4-(trifluoromethyl)-2,3-dihydroisoindol-1-one
CID 175947754
6-[[(2R)-2-methylmorpholin-2-yl]methyl]-4-(trifluoromethyl)-2,3-dihydroisoindol-1-one
CID 175229667
2-[4-[[3-oxo-7-(trifluoromethyl)-1,2-dihydroisoindol-5-yl]methyl]morpholin-2-yl]acetonitrile
CID 155435354
2-bromo-1-[2-bromo-5-chloro-3-(trifluoromethyl)phenyl]ethanone
CID 146675850

Frequently Asked Questions

What is the IUPAC name of 6-(2-bromoacetyl)-4-(trifluoromethyl)-2,3-dihydroisoindol-1-one?
The IUPAC name of 6-(2-bromoacetyl)-4-(trifluoromethyl)-2,3-dihydroisoindol-1-one (CID 167420919) is 6-(2-bromoacetyl)-4-(trifluoromethyl)-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 6-(2-bromoacetyl)-4-(trifluoromethyl)-2,3-dihydroisoindol-1-one?
The canonical SMILES for 6-(2-bromoacetyl)-4-(trifluoromethyl)-2,3-dihydroisoindol-1-one is O=C(CBr)c1cc2c(c(C(F)(F)F)c1)CNC2=O.
What is the InChIKey of 6-(2-bromoacetyl)-4-(trifluoromethyl)-2,3-dihydroisoindol-1-one?
The InChIKey is IYQGVSALLXWELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrF3NO2/c12-3-9(17)5-1-6-7(4-16-10(6)18)8(2-5)11(13,14)15/h1-2H,3-4H2,(H,16,18).
What are the key properties of 6-(2-bromoacetyl)-4-(trifluoromethyl)-2,3-dihydroisoindol-1-one?
6-(2-bromoacetyl)-4-(trifluoromethyl)-2,3-dihydroisoindol-1-one has a molecular weight of 322.08 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-bromoacetyl)-4-(trifluoromethyl)-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 167420919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).