4-propyl-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one

C12H13F3N2O — CID 79679365

IUPAC4-propyl-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one
SMILESCCCN1CC(=O)Nc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C12H13F3N2O/c1-2-5-17-7-11(18)16-9-6-8(12(13,14)15)3-4-10(9)17/h3-4,6H,2,5,7H2,1H3,(H,16,18)
InChIKeyCGOGRUXEINBTRK-UHFFFAOYSA-N
MW258.24 g/mol
LogP2.87
Rot. Bonds2

About 4-propyl-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one

4-propyl-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one (PubChem CID 79679365) has the molecular formula C12H13F3N2O and a molecular weight of 258.24 g/mol. Its IUPAC name is 4-propyl-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one.

Molecular Properties

Compound Name4-propyl-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one
PubChem CID79679365
Molecular FormulaC12H13F3N2O
Molecular Weight258.24 g/mol
Exact Mass258.10
IUPAC Name4-propyl-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one
SMILESCCCN1CC(=O)Nc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C12H13F3N2O/c1-2-5-17-7-11(18)16-9-6-8(12(13,14)15)3-4-10(9)17/h3-4,6H,2,5,7H2,1H3,(H,16,18)
InChIKeyCGOGRUXEINBTRK-UHFFFAOYSA-N
XLogP2.87
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-propyl-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one?
The IUPAC name of 4-propyl-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one (CID 79679365) is 4-propyl-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one.
What is the SMILES notation for 4-propyl-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one?
The canonical SMILES for 4-propyl-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one is CCCN1CC(=O)Nc2cc(C(F)(F)F)ccc21.
What is the InChIKey of 4-propyl-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one?
The InChIKey is CGOGRUXEINBTRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O/c1-2-5-17-7-11(18)16-9-6-8(12(13,14)15)3-4-10(9)17/h3-4,6H,2,5,7H2,1H3,(H,16,18).
What are the key properties of 4-propyl-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one?
4-propyl-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one has a molecular weight of 258.24 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propyl-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one is sourced from PubChem (CID 79679365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).