3-propan-2-yl-7-(trifluoromethyl)-3,4-dihydro-1H-quinoxalin-2-one

C12H13F3N2O — CID 4130048

IUPAC3-propan-2-yl-7-(trifluoromethyl)-3,4-dihydro-1H-quinoxalin-2-one
SMILESCC(C)C1Nc2ccc(C(F)(F)F)cc2NC1=O
InChIInChI=1S/C12H13F3N2O/c1-6(2)10-11(18)17-9-5-7(12(13,14)15)3-4-8(9)16-10/h3-6,10,16H,1-2H3,(H,17,18)
InChIKeyCQKYZZHBZZPQAE-UHFFFAOYSA-N
MW258.24 g/mol
LogP3.09
Rot. Bonds1

About 3-propan-2-yl-7-(trifluoromethyl)-3,4-dihydro-1H-quinoxalin-2-one

3-propan-2-yl-7-(trifluoromethyl)-3,4-dihydro-1H-quinoxalin-2-one (PubChem CID 4130048) has the molecular formula C12H13F3N2O and a molecular weight of 258.24 g/mol. Its IUPAC name is 3-propan-2-yl-7-(trifluoromethyl)-3,4-dihydro-1H-quinoxalin-2-one.

Molecular Properties

Compound Name3-propan-2-yl-7-(trifluoromethyl)-3,4-dihydro-1H-quinoxalin-2-one
PubChem CID4130048
Molecular FormulaC12H13F3N2O
Molecular Weight258.24 g/mol
Exact Mass258.10
IUPAC Name3-propan-2-yl-7-(trifluoromethyl)-3,4-dihydro-1H-quinoxalin-2-one
SMILESCC(C)C1Nc2ccc(C(F)(F)F)cc2NC1=O
InChIInChI=1S/C12H13F3N2O/c1-6(2)10-11(18)17-9-5-7(12(13,14)15)3-4-8(9)16-10/h3-6,10,16H,1-2H3,(H,17,18)
InChIKeyCQKYZZHBZZPQAE-UHFFFAOYSA-N
XLogP3.09
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-7-(trifluoromethyl)-3,4-dihydro-1H-quinoxalin-2-one?
The IUPAC name of 3-propan-2-yl-7-(trifluoromethyl)-3,4-dihydro-1H-quinoxalin-2-one (CID 4130048) is 3-propan-2-yl-7-(trifluoromethyl)-3,4-dihydro-1H-quinoxalin-2-one.
What is the SMILES notation for 3-propan-2-yl-7-(trifluoromethyl)-3,4-dihydro-1H-quinoxalin-2-one?
The canonical SMILES for 3-propan-2-yl-7-(trifluoromethyl)-3,4-dihydro-1H-quinoxalin-2-one is CC(C)C1Nc2ccc(C(F)(F)F)cc2NC1=O.
What is the InChIKey of 3-propan-2-yl-7-(trifluoromethyl)-3,4-dihydro-1H-quinoxalin-2-one?
The InChIKey is CQKYZZHBZZPQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O/c1-6(2)10-11(18)17-9-5-7(12(13,14)15)3-4-8(9)16-10/h3-6,10,16H,1-2H3,(H,17,18).
What are the key properties of 3-propan-2-yl-7-(trifluoromethyl)-3,4-dihydro-1H-quinoxalin-2-one?
3-propan-2-yl-7-(trifluoromethyl)-3,4-dihydro-1H-quinoxalin-2-one has a molecular weight of 258.24 g/mol, XLogP of 3.09, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-7-(trifluoromethyl)-3,4-dihydro-1H-quinoxalin-2-one is sourced from PubChem (CID 4130048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).