2-methyl-7-[2,2,2-trifluoro-1-(methylamino)ethyl]-4H-isoquinoline-1,3-dione

C13H13F3N2O2 — CID 63095739

IUPAC2-methyl-7-[2,2,2-trifluoro-1-(methylamino)ethyl]-4H-isoquinoline-1,3-dione
SMILESCNC(c1ccc2c(c1)C(=O)N(C)C(=O)C2)C(F)(F)F
InChIInChI=1S/C13H13F3N2O2/c1-17-11(13(14,15)16)8-4-3-7-6-10(19)18(2)12(20)9(7)5-8/h3-5,11,17H,6H2,1-2H3
InChIKeyIDKTUTNNFFYKAV-UHFFFAOYSA-N
MW286.25 g/mol
LogP1.66
Rot. Bonds2

About 2-methyl-7-[2,2,2-trifluoro-1-(methylamino)ethyl]-4H-isoquinoline-1,3-dione

2-methyl-7-[2,2,2-trifluoro-1-(methylamino)ethyl]-4H-isoquinoline-1,3-dione (PubChem CID 63095739) has the molecular formula C13H13F3N2O2 and a molecular weight of 286.25 g/mol. Its IUPAC name is 2-methyl-7-[2,2,2-trifluoro-1-(methylamino)ethyl]-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-methyl-7-[2,2,2-trifluoro-1-(methylamino)ethyl]-4H-isoquinoline-1,3-dione
PubChem CID63095739
Molecular FormulaC13H13F3N2O2
Molecular Weight286.25 g/mol
Exact Mass286.09
IUPAC Name2-methyl-7-[2,2,2-trifluoro-1-(methylamino)ethyl]-4H-isoquinoline-1,3-dione
SMILESCNC(c1ccc2c(c1)C(=O)N(C)C(=O)C2)C(F)(F)F
InChIInChI=1S/C13H13F3N2O2/c1-17-11(13(14,15)16)8-4-3-7-6-10(19)18(2)12(20)9(7)5-8/h3-5,11,17H,6H2,1-2H3
InChIKeyIDKTUTNNFFYKAV-UHFFFAOYSA-N
XLogP1.66
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-[2,2,2-trifluoro-1-(methylamino)ethyl]-4H-isoquinoline-1,3-dione?
The IUPAC name of 2-methyl-7-[2,2,2-trifluoro-1-(methylamino)ethyl]-4H-isoquinoline-1,3-dione (CID 63095739) is 2-methyl-7-[2,2,2-trifluoro-1-(methylamino)ethyl]-4H-isoquinoline-1,3-dione.
What is the SMILES notation for 2-methyl-7-[2,2,2-trifluoro-1-(methylamino)ethyl]-4H-isoquinoline-1,3-dione?
The canonical SMILES for 2-methyl-7-[2,2,2-trifluoro-1-(methylamino)ethyl]-4H-isoquinoline-1,3-dione is CNC(c1ccc2c(c1)C(=O)N(C)C(=O)C2)C(F)(F)F.
What is the InChIKey of 2-methyl-7-[2,2,2-trifluoro-1-(methylamino)ethyl]-4H-isoquinoline-1,3-dione?
The InChIKey is IDKTUTNNFFYKAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O2/c1-17-11(13(14,15)16)8-4-3-7-6-10(19)18(2)12(20)9(7)5-8/h3-5,11,17H,6H2,1-2H3.
What are the key properties of 2-methyl-7-[2,2,2-trifluoro-1-(methylamino)ethyl]-4H-isoquinoline-1,3-dione?
2-methyl-7-[2,2,2-trifluoro-1-(methylamino)ethyl]-4H-isoquinoline-1,3-dione has a molecular weight of 286.25 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-[2,2,2-trifluoro-1-(methylamino)ethyl]-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 63095739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).