2-methyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]isoindole-1,3-dione

C13H13F3N2O3 — CID 61492358

IUPAC2-methyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]isoindole-1,3-dione
SMILESCN1C(=O)c2ccc(NCCOCC(F)(F)F)cc2C1=O
InChIInChI=1S/C13H13F3N2O3/c1-18-11(19)9-3-2-8(6-10(9)12(18)20)17-4-5-21-7-13(14,15)16/h2-3,6,17H,4-5,7H2,1H3
InChIKeyMDVDLLAHDJDEGK-UHFFFAOYSA-N
MW302.25 g/mol
LogP1.90
Rot. Bonds5

About 2-methyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]isoindole-1,3-dione

2-methyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]isoindole-1,3-dione (PubChem CID 61492358) has the molecular formula C13H13F3N2O3 and a molecular weight of 302.25 g/mol. Its IUPAC name is 2-methyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]isoindole-1,3-dione.

Molecular Properties

Compound Name2-methyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]isoindole-1,3-dione
PubChem CID61492358
Molecular FormulaC13H13F3N2O3
Molecular Weight302.25 g/mol
Exact Mass302.09
IUPAC Name2-methyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]isoindole-1,3-dione
SMILESCN1C(=O)c2ccc(NCCOCC(F)(F)F)cc2C1=O
InChIInChI=1S/C13H13F3N2O3/c1-18-11(19)9-3-2-8(6-10(9)12(18)20)17-4-5-21-7-13(14,15)16/h2-3,6,17H,4-5,7H2,1H3
InChIKeyMDVDLLAHDJDEGK-UHFFFAOYSA-N
XLogP1.90
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.25
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-5-(4,4,4-trifluorobutylamino)isoindole-1,3-dione
CID 115513437
5-(3-ethoxypropylamino)-2-methylisoindole-1,3-dione
CID 65176586
5-(3-methoxypropylamino)-2-methylisoindole-1,3-dione
CID 54936023
5-(butylamino)-2-methylisoindole-1,3-dione
CID 14911570
4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline
CID 61492510
5-(heptylamino)-2-methylisoindole-1,3-dione
CID 14911571
N,N-dimethyl-3-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]propanamide
CID 60961200
N-[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]ethyl]acetamide
CID 103604422
2-methyl-5-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methylamino]isoindole-1,3-dione
CID 138020713
4-tert-butyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline
CID 61492242
2-methyl-5-(2-propylsulfonylethylamino)isoindole-1,3-dione
CID 106722966
2-methyl-5-(2-methylidenebutylamino)isoindole-1,3-dione
CID 66045442

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]isoindole-1,3-dione?
The IUPAC name of 2-methyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]isoindole-1,3-dione (CID 61492358) is 2-methyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]isoindole-1,3-dione.
What is the SMILES notation for 2-methyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]isoindole-1,3-dione?
The canonical SMILES for 2-methyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]isoindole-1,3-dione is CN1C(=O)c2ccc(NCCOCC(F)(F)F)cc2C1=O.
What is the InChIKey of 2-methyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]isoindole-1,3-dione?
The InChIKey is MDVDLLAHDJDEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O3/c1-18-11(19)9-3-2-8(6-10(9)12(18)20)17-4-5-21-7-13(14,15)16/h2-3,6,17H,4-5,7H2,1H3.
What are the key properties of 2-methyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]isoindole-1,3-dione?
2-methyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]isoindole-1,3-dione has a molecular weight of 302.25 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]isoindole-1,3-dione is sourced from PubChem (CID 61492358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).