2-methyl-5-(4,4,4-trifluorobutylamino)isoindole-1,3-dione

C13H13F3N2O2 — CID 115513437

IUPAC2-methyl-5-(4,4,4-trifluorobutylamino)isoindole-1,3-dione
SMILESCN1C(=O)c2ccc(NCCCC(F)(F)F)cc2C1=O
InChIInChI=1S/C13H13F3N2O2/c1-18-11(19)9-4-3-8(7-10(9)12(18)20)17-6-2-5-13(14,15)16/h3-4,7,17H,2,5-6H2,1H3
InChIKeyWSUUJGJDWBDYFM-UHFFFAOYSA-N
MW286.25 g/mol
LogP2.67
Rot. Bonds4

About 2-methyl-5-(4,4,4-trifluorobutylamino)isoindole-1,3-dione

2-methyl-5-(4,4,4-trifluorobutylamino)isoindole-1,3-dione (PubChem CID 115513437) has the molecular formula C13H13F3N2O2 and a molecular weight of 286.25 g/mol. Its IUPAC name is 2-methyl-5-(4,4,4-trifluorobutylamino)isoindole-1,3-dione.

Molecular Properties

Compound Name2-methyl-5-(4,4,4-trifluorobutylamino)isoindole-1,3-dione
PubChem CID115513437
Molecular FormulaC13H13F3N2O2
Molecular Weight286.25 g/mol
Exact Mass286.09
IUPAC Name2-methyl-5-(4,4,4-trifluorobutylamino)isoindole-1,3-dione
SMILESCN1C(=O)c2ccc(NCCCC(F)(F)F)cc2C1=O
InChIInChI=1S/C13H13F3N2O2/c1-18-11(19)9-4-3-8(7-10(9)12(18)20)17-6-2-5-13(14,15)16/h3-4,7,17H,2,5-6H2,1H3
InChIKeyWSUUJGJDWBDYFM-UHFFFAOYSA-N
XLogP2.67
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(4,4,4-trifluorobutylamino)isoindole-1,3-dione?
The IUPAC name of 2-methyl-5-(4,4,4-trifluorobutylamino)isoindole-1,3-dione (CID 115513437) is 2-methyl-5-(4,4,4-trifluorobutylamino)isoindole-1,3-dione.
What is the SMILES notation for 2-methyl-5-(4,4,4-trifluorobutylamino)isoindole-1,3-dione?
The canonical SMILES for 2-methyl-5-(4,4,4-trifluorobutylamino)isoindole-1,3-dione is CN1C(=O)c2ccc(NCCCC(F)(F)F)cc2C1=O.
What is the InChIKey of 2-methyl-5-(4,4,4-trifluorobutylamino)isoindole-1,3-dione?
The InChIKey is WSUUJGJDWBDYFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O2/c1-18-11(19)9-4-3-8(7-10(9)12(18)20)17-6-2-5-13(14,15)16/h3-4,7,17H,2,5-6H2,1H3.
What are the key properties of 2-methyl-5-(4,4,4-trifluorobutylamino)isoindole-1,3-dione?
2-methyl-5-(4,4,4-trifluorobutylamino)isoindole-1,3-dione has a molecular weight of 286.25 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(4,4,4-trifluorobutylamino)isoindole-1,3-dione is sourced from PubChem (CID 115513437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).