2-(bromomethyl)-4-(1,3-dioxoisoindol-2-yl)-6-(trifluoromethyl)benzonitrile

C17H8BrF3N2O2 — CID 67032978

IUPAC2-(bromomethyl)-4-(1,3-dioxoisoindol-2-yl)-6-(trifluoromethyl)benzonitrile
SMILESN#Cc1c(CBr)cc(N2C(=O)c3ccccc3C2=O)cc1C(F)(F)F
InChIInChI=1S/C17H8BrF3N2O2/c18-7-9-5-10(6-14(13(9)8-22)17(19,20)21)23-15(24)11-3-1-2-4-12(11)16(23)25/h1-6H,7H2
InChIKeyAKDUSFHBZKQESW-UHFFFAOYSA-N
MW409.16 g/mol
LogP4.27
Rot. Bonds2

About 2-(bromomethyl)-4-(1,3-dioxoisoindol-2-yl)-6-(trifluoromethyl)benzonitrile

2-(bromomethyl)-4-(1,3-dioxoisoindol-2-yl)-6-(trifluoromethyl)benzonitrile (PubChem CID 67032978) has the molecular formula C17H8BrF3N2O2 and a molecular weight of 409.16 g/mol. Its IUPAC name is 2-(bromomethyl)-4-(1,3-dioxoisoindol-2-yl)-6-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-(bromomethyl)-4-(1,3-dioxoisoindol-2-yl)-6-(trifluoromethyl)benzonitrile
PubChem CID67032978
Molecular FormulaC17H8BrF3N2O2
Molecular Weight409.16 g/mol
Exact Mass407.97
IUPAC Name2-(bromomethyl)-4-(1,3-dioxoisoindol-2-yl)-6-(trifluoromethyl)benzonitrile
SMILESN#Cc1c(CBr)cc(N2C(=O)c3ccccc3C2=O)cc1C(F)(F)F
InChIInChI=1S/C17H8BrF3N2O2/c18-7-9-5-10(6-14(13(9)8-22)17(19,20)21)23-15(24)11-3-1-2-4-12(11)16(23)25/h1-6H,7H2
InChIKeyAKDUSFHBZKQESW-UHFFFAOYSA-N
XLogP4.27
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.16
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(bromomethyl)-4-methyl-6-(trifluoromethyl)benzonitrile
CID 171024870
2-[4-ethoxy-3-(trifluoromethyl)phenyl]isoindole-1,3-dione
CID 168516160
2-[3,5-difluoro-4-(trifluoromethyl)phenyl]isoindole-1,3-dione
CID 168516425
2-[3,5-bis(trifluoromethyl)phenyl]isoquinoline-1,3,4-trione
CID 10715230
2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]isoindole-1,3-dione
CID 168516167
3-(1,3-dioxoisoindol-2-yl)-5-hydroxybenzonitrile
CID 168517158
2-[2-(bromomethyl)-5-fluorophenyl]isoindole-1,3-dione
CID 11688576
2-[4-cyclopropyl-3-nitro-5-(trifluoromethyl)phenyl]isoindole-1,3-dione
CID 58287149
tert-butyl N-[[5-(1,3-dioxoisoindol-2-yl)-2-isocyano-3-(trifluoromethyl)phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 58290598
2-[4-(2-fluoro-4-methylphenyl)-3-(trifluoromethyl)phenyl]isoindole-1,3-dione
CID 59128028
6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-1H-pyridine-3-carbonitrile
CID 168584507
2-[2-(2,2,2-trifluoroethylamino)-5-(trifluoromethyl)phenyl]isoindole-1,3-dione
CID 168517691

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-4-(1,3-dioxoisoindol-2-yl)-6-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-(bromomethyl)-4-(1,3-dioxoisoindol-2-yl)-6-(trifluoromethyl)benzonitrile (CID 67032978) is 2-(bromomethyl)-4-(1,3-dioxoisoindol-2-yl)-6-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-(bromomethyl)-4-(1,3-dioxoisoindol-2-yl)-6-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-(bromomethyl)-4-(1,3-dioxoisoindol-2-yl)-6-(trifluoromethyl)benzonitrile is N#Cc1c(CBr)cc(N2C(=O)c3ccccc3C2=O)cc1C(F)(F)F.
What is the InChIKey of 2-(bromomethyl)-4-(1,3-dioxoisoindol-2-yl)-6-(trifluoromethyl)benzonitrile?
The InChIKey is AKDUSFHBZKQESW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8BrF3N2O2/c18-7-9-5-10(6-14(13(9)8-22)17(19,20)21)23-15(24)11-3-1-2-4-12(11)16(23)25/h1-6H,7H2.
What are the key properties of 2-(bromomethyl)-4-(1,3-dioxoisoindol-2-yl)-6-(trifluoromethyl)benzonitrile?
2-(bromomethyl)-4-(1,3-dioxoisoindol-2-yl)-6-(trifluoromethyl)benzonitrile has a molecular weight of 409.16 g/mol, XLogP of 4.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-4-(1,3-dioxoisoindol-2-yl)-6-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 67032978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).