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

C13H13F3N2O — CID 115502336

IUPAC3-cyclopropyl-3-methyl-7-(trifluoromethyl)-1,4-dihydroquinoxalin-2-one
SMILESCC1(C2CC2)Nc2ccc(C(F)(F)F)cc2NC1=O
InChIInChI=1S/C13H13F3N2O/c1-12(7-2-3-7)11(19)17-10-6-8(13(14,15)16)4-5-9(10)18-12/h4-7,18H,2-3H2,1H3,(H,17,19)
InChIKeyPTQSQORHLKGGFJ-UHFFFAOYSA-N
MW270.25 g/mol
LogP3.24
Rot. Bonds1

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

3-cyclopropyl-3-methyl-7-(trifluoromethyl)-1,4-dihydroquinoxalin-2-one (PubChem CID 115502336) has the molecular formula C13H13F3N2O and a molecular weight of 270.25 g/mol. Its IUPAC name is 3-cyclopropyl-3-methyl-7-(trifluoromethyl)-1,4-dihydroquinoxalin-2-one.

Molecular Properties

Compound Name3-cyclopropyl-3-methyl-7-(trifluoromethyl)-1,4-dihydroquinoxalin-2-one
PubChem CID115502336
Molecular FormulaC13H13F3N2O
Molecular Weight270.25 g/mol
Exact Mass270.10
IUPAC Name3-cyclopropyl-3-methyl-7-(trifluoromethyl)-1,4-dihydroquinoxalin-2-one
SMILESCC1(C2CC2)Nc2ccc(C(F)(F)F)cc2NC1=O
InChIInChI=1S/C13H13F3N2O/c1-12(7-2-3-7)11(19)17-10-6-8(13(14,15)16)4-5-9(10)18-12/h4-7,18H,2-3H2,1H3,(H,17,19)
InChIKeyPTQSQORHLKGGFJ-UHFFFAOYSA-N
XLogP3.24
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2,2-dimethyl-7-(trifluoromethyl)-3,5-dihydro-1H-1,5-benzodiazepin-4-one
CID 115502340
3,3-diethyl-7-(trifluoromethyl)-2,5-dihydro-1H-1,5-benzodiazepin-4-one
CID 115502358
(3S)-3-methyl-3-pyridin-4-yl-6-(trifluoromethyl)-1H-indol-2-one
CID 162358151
2,2-dimethyl-6-(trifluoromethyl)-4H-1,4-benzoxazin-3-one
CID 83397527
7-(trifluoromethyl)spiro[3,5-dihydro-1H-1,5-benzodiazepine-2,1'-cyclohexane]-4-one
CID 115502337
5-methyl-5-[1-[2-[3-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]imidazolidine-2,4-dione
CID 45248339
3-fluoro-3-(2,2,2-trifluoro-1,1-dihydroxyethyl)-6-(trifluoromethyl)-1H-indol-2-one
CID 164519580
6-(trifluoromethyl)spiro[1H-indole-3,4'-oxane]-2-one
CID 125421520
(2S)-2-ethyl-7-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline
CID 67764160
(3S)-3-methyl-7-(trifluoromethyl)-1,5-dihydro-4,1-benzothiazepin-2-one
CID 70074537
[(4R)-4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium
CID 9279347
3,3-dimethyl-7-(trifluoromethyl)-1,2-dihydroquinolin-4-one
CID 19066385

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-methyl-7-(trifluoromethyl)-1,4-dihydroquinoxalin-2-one?
The IUPAC name of 3-cyclopropyl-3-methyl-7-(trifluoromethyl)-1,4-dihydroquinoxalin-2-one (CID 115502336) is 3-cyclopropyl-3-methyl-7-(trifluoromethyl)-1,4-dihydroquinoxalin-2-one.
What is the SMILES notation for 3-cyclopropyl-3-methyl-7-(trifluoromethyl)-1,4-dihydroquinoxalin-2-one?
The canonical SMILES for 3-cyclopropyl-3-methyl-7-(trifluoromethyl)-1,4-dihydroquinoxalin-2-one is CC1(C2CC2)Nc2ccc(C(F)(F)F)cc2NC1=O.
What is the InChIKey of 3-cyclopropyl-3-methyl-7-(trifluoromethyl)-1,4-dihydroquinoxalin-2-one?
The InChIKey is PTQSQORHLKGGFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O/c1-12(7-2-3-7)11(19)17-10-6-8(13(14,15)16)4-5-9(10)18-12/h4-7,18H,2-3H2,1H3,(H,17,19).
What are the key properties of 3-cyclopropyl-3-methyl-7-(trifluoromethyl)-1,4-dihydroquinoxalin-2-one?
3-cyclopropyl-3-methyl-7-(trifluoromethyl)-1,4-dihydroquinoxalin-2-one has a molecular weight of 270.25 g/mol, XLogP of 3.24, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3-methyl-7-(trifluoromethyl)-1,4-dihydroquinoxalin-2-one is sourced from PubChem (CID 115502336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).