2-amino-3,3,3-trifluoro-2-methyl-1-(4-methyl-2,3-dihydroquinoxalin-1-yl)propan-1-one

C13H16F3N3O — CID 79810901

IUPAC2-amino-3,3,3-trifluoro-2-methyl-1-(4-methyl-2,3-dihydroquinoxalin-1-yl)propan-1-one
SMILESCN1CCN(C(=O)C(C)(N)C(F)(F)F)c2ccccc21
InChIInChI=1S/C13H16F3N3O/c1-12(17,13(14,15)16)11(20)19-8-7-18(2)9-5-3-4-6-10(9)19/h3-6H,7-8,17H2,1-2H3
InChIKeyBJJYAKAOLGDDKK-UHFFFAOYSA-N
MW287.28 g/mol
LogP1.75
Rot. Bonds1

About 2-amino-3,3,3-trifluoro-2-methyl-1-(4-methyl-2,3-dihydroquinoxalin-1-yl)propan-1-one

2-amino-3,3,3-trifluoro-2-methyl-1-(4-methyl-2,3-dihydroquinoxalin-1-yl)propan-1-one (PubChem CID 79810901) has the molecular formula C13H16F3N3O and a molecular weight of 287.28 g/mol. Its IUPAC name is 2-amino-3,3,3-trifluoro-2-methyl-1-(4-methyl-2,3-dihydroquinoxalin-1-yl)propan-1-one.

Molecular Properties

Compound Name2-amino-3,3,3-trifluoro-2-methyl-1-(4-methyl-2,3-dihydroquinoxalin-1-yl)propan-1-one
PubChem CID79810901
Molecular FormulaC13H16F3N3O
Molecular Weight287.28 g/mol
Exact Mass287.12
IUPAC Name2-amino-3,3,3-trifluoro-2-methyl-1-(4-methyl-2,3-dihydroquinoxalin-1-yl)propan-1-one
SMILESCN1CCN(C(=O)C(C)(N)C(F)(F)F)c2ccccc21
InChIInChI=1S/C13H16F3N3O/c1-12(17,13(14,15)16)11(20)19-8-7-18(2)9-5-3-4-6-10(9)19/h3-6H,7-8,17H2,1-2H3
InChIKeyBJJYAKAOLGDDKK-UHFFFAOYSA-N
XLogP1.75
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3,3,3-trifluoro-2-methyl-1-(4-methyl-2,3-dihydroquinoxalin-1-yl)propan-1-one?
The IUPAC name of 2-amino-3,3,3-trifluoro-2-methyl-1-(4-methyl-2,3-dihydroquinoxalin-1-yl)propan-1-one (CID 79810901) is 2-amino-3,3,3-trifluoro-2-methyl-1-(4-methyl-2,3-dihydroquinoxalin-1-yl)propan-1-one.
What is the SMILES notation for 2-amino-3,3,3-trifluoro-2-methyl-1-(4-methyl-2,3-dihydroquinoxalin-1-yl)propan-1-one?
The canonical SMILES for 2-amino-3,3,3-trifluoro-2-methyl-1-(4-methyl-2,3-dihydroquinoxalin-1-yl)propan-1-one is CN1CCN(C(=O)C(C)(N)C(F)(F)F)c2ccccc21.
What is the InChIKey of 2-amino-3,3,3-trifluoro-2-methyl-1-(4-methyl-2,3-dihydroquinoxalin-1-yl)propan-1-one?
The InChIKey is BJJYAKAOLGDDKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O/c1-12(17,13(14,15)16)11(20)19-8-7-18(2)9-5-3-4-6-10(9)19/h3-6H,7-8,17H2,1-2H3.
What are the key properties of 2-amino-3,3,3-trifluoro-2-methyl-1-(4-methyl-2,3-dihydroquinoxalin-1-yl)propan-1-one?
2-amino-3,3,3-trifluoro-2-methyl-1-(4-methyl-2,3-dihydroquinoxalin-1-yl)propan-1-one has a molecular weight of 287.28 g/mol, XLogP of 1.75, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3,3,3-trifluoro-2-methyl-1-(4-methyl-2,3-dihydroquinoxalin-1-yl)propan-1-one is sourced from PubChem (CID 79810901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).