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

C13H15F3N2O — CID 115095615

IUPAC3-methyl-4-propan-2-yl-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one
SMILESCC(C)N1c2ccc(C(F)(F)F)cc2NC(=O)C1C
InChIInChI=1S/C13H15F3N2O/c1-7(2)18-8(3)12(19)17-10-6-9(13(14,15)16)4-5-11(10)18/h4-8H,1-3H3,(H,17,19)
InChIKeyKUDGUCSIIRDZSJ-UHFFFAOYSA-N
MW272.27 g/mol
LogP3.26
Rot. Bonds1

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

3-methyl-4-propan-2-yl-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one (PubChem CID 115095615) has the molecular formula C13H15F3N2O and a molecular weight of 272.27 g/mol. Its IUPAC name is 3-methyl-4-propan-2-yl-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one.

Molecular Properties

Compound Name3-methyl-4-propan-2-yl-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one
PubChem CID115095615
Molecular FormulaC13H15F3N2O
Molecular Weight272.27 g/mol
Exact Mass272.11
IUPAC Name3-methyl-4-propan-2-yl-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one
SMILESCC(C)N1c2ccc(C(F)(F)F)cc2NC(=O)C1C
InChIInChI=1S/C13H15F3N2O/c1-7(2)18-8(3)12(19)17-10-6-9(13(14,15)16)4-5-11(10)18/h4-8H,1-3H3,(H,17,19)
InChIKeyKUDGUCSIIRDZSJ-UHFFFAOYSA-N
XLogP3.26
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-methoxy-7-(trifluoromethyl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one
CID 115502303
3-(2-methylpentan-3-yl)-5-(trifluoromethyl)-1,3-dihydroindol-2-one
CID 106986831
3-methyl-8-(trifluoromethyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 115098538
(3S)-3-fluoro-6-(trifluoromethyl)-1,3-dihydroindol-2-one
CID 124938881
10-ethyl-7-(trifluoromethyl)-3,3a,5,10a-tetrahydro-1H-furo[3,4-b][1,5]benzodiazepin-4-one
CID 115502343
4-methyl-7-(trifluoromethyl)spiro[1H-quinoxaline-3,1'-cyclobutane]-2-one
CID 115097432
4-propyl-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one
CID 79679365
4-[(2S)-2-(4-hydroxypiperidin-1-yl)propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one
CID 39983125
2,2-dioxo-3-propan-2-yl-7-(trifluoromethyl)-1H-2λ6,1,3-benzothiadiazin-4-one
CID 22768183
4-methyl-2-propan-2-yl-7-(trifluoromethyl)-2,3-dihydro-1H-quinoxaline
CID 84637015
(3S)-3-methyl-7-(trifluoromethyl)-1,5-dihydro-4,1-benzothiazepin-2-one
CID 70074537
4-(2-piperidin-1-ylpropanoyl)-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one
CID 51224456

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-propan-2-yl-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one?
The IUPAC name of 3-methyl-4-propan-2-yl-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one (CID 115095615) is 3-methyl-4-propan-2-yl-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one.
What is the SMILES notation for 3-methyl-4-propan-2-yl-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one?
The canonical SMILES for 3-methyl-4-propan-2-yl-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one is CC(C)N1c2ccc(C(F)(F)F)cc2NC(=O)C1C.
What is the InChIKey of 3-methyl-4-propan-2-yl-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one?
The InChIKey is KUDGUCSIIRDZSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O/c1-7(2)18-8(3)12(19)17-10-6-9(13(14,15)16)4-5-11(10)18/h4-8H,1-3H3,(H,17,19).
What are the key properties of 3-methyl-4-propan-2-yl-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one?
3-methyl-4-propan-2-yl-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one has a molecular weight of 272.27 g/mol, XLogP of 3.26, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-propan-2-yl-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one is sourced from PubChem (CID 115095615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).