3-butan-2-yl-7-(trifluoromethoxy)-3,4-dihydro-1H-quinoxalin-2-one

C13H15F3N2O2 — CID 50916140

IUPAC3-butan-2-yl-7-(trifluoromethoxy)-3,4-dihydro-1H-quinoxalin-2-one
SMILESCCC(C)C1Nc2ccc(OC(F)(F)F)cc2NC1=O
InChIInChI=1S/C13H15F3N2O2/c1-3-7(2)11-12(19)18-10-6-8(20-13(14,15)16)4-5-9(10)17-11/h4-7,11,17H,3H2,1-2H3,(H,18,19)
InChIKeyFIBRHKDYGXGLHN-UHFFFAOYSA-N
MW288.27 g/mol
LogP3.36
Rot. Bonds3

About 3-butan-2-yl-7-(trifluoromethoxy)-3,4-dihydro-1H-quinoxalin-2-one

3-butan-2-yl-7-(trifluoromethoxy)-3,4-dihydro-1H-quinoxalin-2-one (PubChem CID 50916140) has the molecular formula C13H15F3N2O2 and a molecular weight of 288.27 g/mol. Its IUPAC name is 3-butan-2-yl-7-(trifluoromethoxy)-3,4-dihydro-1H-quinoxalin-2-one.

Molecular Properties

Compound Name3-butan-2-yl-7-(trifluoromethoxy)-3,4-dihydro-1H-quinoxalin-2-one
PubChem CID50916140
Molecular FormulaC13H15F3N2O2
Molecular Weight288.27 g/mol
Exact Mass288.11
IUPAC Name3-butan-2-yl-7-(trifluoromethoxy)-3,4-dihydro-1H-quinoxalin-2-one
SMILESCCC(C)C1Nc2ccc(OC(F)(F)F)cc2NC1=O
InChIInChI=1S/C13H15F3N2O2/c1-3-7(2)11-12(19)18-10-6-8(20-13(14,15)16)4-5-9(10)17-11/h4-7,11,17H,3H2,1-2H3,(H,18,19)
InChIKeyFIBRHKDYGXGLHN-UHFFFAOYSA-N
XLogP3.36
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.27
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-7-(trifluoromethoxy)-3,4-dihydro-1H-quinoxalin-2-one?
The IUPAC name of 3-butan-2-yl-7-(trifluoromethoxy)-3,4-dihydro-1H-quinoxalin-2-one (CID 50916140) is 3-butan-2-yl-7-(trifluoromethoxy)-3,4-dihydro-1H-quinoxalin-2-one.
What is the SMILES notation for 3-butan-2-yl-7-(trifluoromethoxy)-3,4-dihydro-1H-quinoxalin-2-one?
The canonical SMILES for 3-butan-2-yl-7-(trifluoromethoxy)-3,4-dihydro-1H-quinoxalin-2-one is CCC(C)C1Nc2ccc(OC(F)(F)F)cc2NC1=O.
What is the InChIKey of 3-butan-2-yl-7-(trifluoromethoxy)-3,4-dihydro-1H-quinoxalin-2-one?
The InChIKey is FIBRHKDYGXGLHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O2/c1-3-7(2)11-12(19)18-10-6-8(20-13(14,15)16)4-5-9(10)17-11/h4-7,11,17H,3H2,1-2H3,(H,18,19).
What are the key properties of 3-butan-2-yl-7-(trifluoromethoxy)-3,4-dihydro-1H-quinoxalin-2-one?
3-butan-2-yl-7-(trifluoromethoxy)-3,4-dihydro-1H-quinoxalin-2-one has a molecular weight of 288.27 g/mol, XLogP of 3.36, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-7-(trifluoromethoxy)-3,4-dihydro-1H-quinoxalin-2-one is sourced from PubChem (CID 50916140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).