3-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]-1H-quinoxalin-2-one

C13H14F3N3O2 — CID 103864994

IUPAC3-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]-1H-quinoxalin-2-one
SMILESO=c1[nH]c2ccccc2nc1CN(CCO)CC(F)(F)F
InChIInChI=1S/C13H14F3N3O2/c14-13(15,16)8-19(5-6-20)7-11-12(21)18-10-4-2-1-3-9(10)17-11/h1-4,20H,5-8H2,(H,18,21)
InChIKeyNKWYKBVHLAIZFV-UHFFFAOYSA-N
MW301.27 g/mol
LogP1.28
Rot. Bonds5

About 3-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]-1H-quinoxalin-2-one

3-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]-1H-quinoxalin-2-one (PubChem CID 103864994) has the molecular formula C13H14F3N3O2 and a molecular weight of 301.27 g/mol. Its IUPAC name is 3-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]-1H-quinoxalin-2-one.

Molecular Properties

Compound Name3-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]-1H-quinoxalin-2-one
PubChem CID103864994
Molecular FormulaC13H14F3N3O2
Molecular Weight301.27 g/mol
Exact Mass301.10
IUPAC Name3-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]-1H-quinoxalin-2-one
SMILESO=c1[nH]c2ccccc2nc1CN(CCO)CC(F)(F)F
InChIInChI=1S/C13H14F3N3O2/c14-13(15,16)8-19(5-6-20)7-11-12(21)18-10-4-2-1-3-9(10)17-11/h1-4,20H,5-8H2,(H,18,21)
InChIKeyNKWYKBVHLAIZFV-UHFFFAOYSA-N
XLogP1.28
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.27
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[ethyl(2-hydroxyethyl)amino]methyl]-1H-quinoxalin-2-one
CID 62022162
3-[ethyl-[(3-oxo-4H-quinoxalin-2-yl)methyl]amino]propanoic acid
CID 61011313
3-[[2-aminoethyl(methyl)amino]methyl]-1H-quinoxalin-2-one
CID 55103508
2-[2-methylpropyl-[(3-oxo-4H-quinoxalin-2-yl)methyl]amino]acetic acid
CID 63066089
3-[[(3-amino-2,2-dimethylpropyl)-methylamino]methyl]-1H-quinoxalin-2-one
CID 79653099
3-(4-hydroxybutan-2-ylsulfanylmethyl)-1H-quinoxalin-2-one
CID 66135922
methyl 2-[methyl-[(3-oxo-4H-quinoxalin-2-yl)methyl]amino]acetate
CID 62027268
2-[1H-benzimidazol-2-ylmethyl(propyl)amino]ethanol
CID 60691476
3-[[cyclohexyl(methyl)amino]methyl]-1H-quinoxalin-2-one
CID 86774445
3-[2-(dimethylamino)ethylsulfanylmethyl]-1H-quinoxalin-2-one
CID 134065176
2-[1H-benzimidazol-2-ylmethyl(butyl)amino]ethanol
CID 60689151
3-(2,2,2-trifluoro-1-hydroxyethyl)-1H-quinoxalin-2-one
CID 175542430

Frequently Asked Questions

What is the IUPAC name of 3-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]-1H-quinoxalin-2-one?
The IUPAC name of 3-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]-1H-quinoxalin-2-one (CID 103864994) is 3-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]-1H-quinoxalin-2-one.
What is the SMILES notation for 3-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]-1H-quinoxalin-2-one?
The canonical SMILES for 3-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]-1H-quinoxalin-2-one is O=c1[nH]c2ccccc2nc1CN(CCO)CC(F)(F)F.
What is the InChIKey of 3-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]-1H-quinoxalin-2-one?
The InChIKey is NKWYKBVHLAIZFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O2/c14-13(15,16)8-19(5-6-20)7-11-12(21)18-10-4-2-1-3-9(10)17-11/h1-4,20H,5-8H2,(H,18,21).
What are the key properties of 3-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]-1H-quinoxalin-2-one?
3-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]-1H-quinoxalin-2-one has a molecular weight of 301.27 g/mol, XLogP of 1.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]-1H-quinoxalin-2-one is sourced from PubChem (CID 103864994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).