2,2-dimethyl-1-[3-(trifluoromethyl)quinoxalin-2-yl]propan-1-one

C14H13F3N2O — CID 53248536

IUPAC2,2-dimethyl-1-[3-(trifluoromethyl)quinoxalin-2-yl]propan-1-one
SMILESCC(C)(C)C(=O)c1nc2ccccc2nc1C(F)(F)F
InChIInChI=1S/C14H13F3N2O/c1-13(2,3)12(20)10-11(14(15,16)17)19-9-7-5-4-6-8(9)18-10/h4-7H,1-3H3
InChIKeyXUXPUTZEVFWXAP-UHFFFAOYSA-N
MW282.26 g/mol
LogP3.88
Rot. Bonds1

About 2,2-dimethyl-1-[3-(trifluoromethyl)quinoxalin-2-yl]propan-1-one

2,2-dimethyl-1-[3-(trifluoromethyl)quinoxalin-2-yl]propan-1-one (PubChem CID 53248536) has the molecular formula C14H13F3N2O and a molecular weight of 282.26 g/mol. Its IUPAC name is 2,2-dimethyl-1-[3-(trifluoromethyl)quinoxalin-2-yl]propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-[3-(trifluoromethyl)quinoxalin-2-yl]propan-1-one
PubChem CID53248536
Molecular FormulaC14H13F3N2O
Molecular Weight282.26 g/mol
Exact Mass282.10
IUPAC Name2,2-dimethyl-1-[3-(trifluoromethyl)quinoxalin-2-yl]propan-1-one
SMILESCC(C)(C)C(=O)c1nc2ccccc2nc1C(F)(F)F
InChIInChI=1S/C14H13F3N2O/c1-13(2,3)12(20)10-11(14(15,16)17)19-9-7-5-4-6-8(9)18-10/h4-7H,1-3H3
InChIKeyXUXPUTZEVFWXAP-UHFFFAOYSA-N
XLogP3.88
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[3-(trifluoromethyl)quinoxalin-2-yl]propan-1-one?
The IUPAC name of 2,2-dimethyl-1-[3-(trifluoromethyl)quinoxalin-2-yl]propan-1-one (CID 53248536) is 2,2-dimethyl-1-[3-(trifluoromethyl)quinoxalin-2-yl]propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-[3-(trifluoromethyl)quinoxalin-2-yl]propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-[3-(trifluoromethyl)quinoxalin-2-yl]propan-1-one is CC(C)(C)C(=O)c1nc2ccccc2nc1C(F)(F)F.
What is the InChIKey of 2,2-dimethyl-1-[3-(trifluoromethyl)quinoxalin-2-yl]propan-1-one?
The InChIKey is XUXPUTZEVFWXAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O/c1-13(2,3)12(20)10-11(14(15,16)17)19-9-7-5-4-6-8(9)18-10/h4-7H,1-3H3.
What are the key properties of 2,2-dimethyl-1-[3-(trifluoromethyl)quinoxalin-2-yl]propan-1-one?
2,2-dimethyl-1-[3-(trifluoromethyl)quinoxalin-2-yl]propan-1-one has a molecular weight of 282.26 g/mol, XLogP of 3.88, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[3-(trifluoromethyl)quinoxalin-2-yl]propan-1-one is sourced from PubChem (CID 53248536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).