2-[2-(2,2,2-trifluoroethylamino)-5-(trifluoromethyl)phenyl]isoindole-1,3-dione

C17H10F6N2O2 — CID 168517691

IUPAC2-[2-(2,2,2-trifluoroethylamino)-5-(trifluoromethyl)phenyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1cc(C(F)(F)F)ccc1NCC(F)(F)F
InChIInChI=1S/C17H10F6N2O2/c18-16(19,20)8-24-12-6-5-9(17(21,22)23)7-13(12)25-14(26)10-3-1-2-4-11(10)15(25)27/h1-7,24H,8H2
InChIKeyNMRFWXUMPXVMAW-UHFFFAOYSA-N
MW388.27 g/mol
LogP4.48
Rot. Bonds3

About 2-[2-(2,2,2-trifluoroethylamino)-5-(trifluoromethyl)phenyl]isoindole-1,3-dione

2-[2-(2,2,2-trifluoroethylamino)-5-(trifluoromethyl)phenyl]isoindole-1,3-dione (PubChem CID 168517691) has the molecular formula C17H10F6N2O2 and a molecular weight of 388.27 g/mol. Its IUPAC name is 2-[2-(2,2,2-trifluoroethylamino)-5-(trifluoromethyl)phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(2,2,2-trifluoroethylamino)-5-(trifluoromethyl)phenyl]isoindole-1,3-dione
PubChem CID168517691
Molecular FormulaC17H10F6N2O2
Molecular Weight388.27 g/mol
Exact Mass388.06
IUPAC Name2-[2-(2,2,2-trifluoroethylamino)-5-(trifluoromethyl)phenyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1cc(C(F)(F)F)ccc1NCC(F)(F)F
InChIInChI=1S/C17H10F6N2O2/c18-16(19,20)8-24-12-6-5-9(17(21,22)23)7-13(12)25-14(26)10-3-1-2-4-11(10)15(25)27/h1-7,24H,8H2
InChIKeyNMRFWXUMPXVMAW-UHFFFAOYSA-N
XLogP4.48
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.27
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]isoindole-1,3-dione
CID 168516167
2-[2-(4-acetylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]isoindole-1,3-dione
CID 168519165
2-[2-(4-chloro-3,5-dimethylphenoxy)-5-(trifluoromethyl)phenyl]isoindole-1,3-dione
CID 168516254
2,2-dimethyl-5-[[2-(2,2,2-trifluoroethylamino)-5-(trifluoromethyl)anilino]methylidene]-1,3-dioxane-4,6-dione
CID 168538583
2-(5-tert-butyl-2-methoxyphenyl)isoindole-1,3-dione
CID 56954690
4-methyl-N-[2-(2,2,2-trifluoroethylamino)-5-(trifluoromethyl)phenyl]benzenesulfonamide
CID 169371397
3-methylidene-2-[3-(trifluoromethyl)phenyl]isoindol-1-one
CID 14662954
2-[3,5-bis(trifluoromethyl)phenyl]isoquinoline-1,3,4-trione
CID 10715230
1-(2,2,2-trifluoroethylamino)anthracene-9,10-dione
CID 154105166
2-[2-(methylamino)-5-phenoxyphenyl]isoindole-1,3-dione
CID 21037106
2-[3-[3-(1,3-dioxoisoindol-2-yl)-5-(trifluoromethyl)indazol-1-yl]propyl]isoindole-1,3-dione
CID 58990886
2-[4-[3-(1,3-dioxoisoindol-2-yl)-5-(trifluoromethyl)indazol-1-yl]butyl]isoindole-1,3-dione
CID 67487141

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2,2-trifluoroethylamino)-5-(trifluoromethyl)phenyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-(2,2,2-trifluoroethylamino)-5-(trifluoromethyl)phenyl]isoindole-1,3-dione (CID 168517691) is 2-[2-(2,2,2-trifluoroethylamino)-5-(trifluoromethyl)phenyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-(2,2,2-trifluoroethylamino)-5-(trifluoromethyl)phenyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-(2,2,2-trifluoroethylamino)-5-(trifluoromethyl)phenyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1c1cc(C(F)(F)F)ccc1NCC(F)(F)F.
What is the InChIKey of 2-[2-(2,2,2-trifluoroethylamino)-5-(trifluoromethyl)phenyl]isoindole-1,3-dione?
The InChIKey is NMRFWXUMPXVMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F6N2O2/c18-16(19,20)8-24-12-6-5-9(17(21,22)23)7-13(12)25-14(26)10-3-1-2-4-11(10)15(25)27/h1-7,24H,8H2.
What are the key properties of 2-[2-(2,2,2-trifluoroethylamino)-5-(trifluoromethyl)phenyl]isoindole-1,3-dione?
2-[2-(2,2,2-trifluoroethylamino)-5-(trifluoromethyl)phenyl]isoindole-1,3-dione has a molecular weight of 388.27 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2,2-trifluoroethylamino)-5-(trifluoromethyl)phenyl]isoindole-1,3-dione is sourced from PubChem (CID 168517691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).