5-amino-7-(trifluoromethyl)-3,4-dihydro-1H-quinoxalin-2-one

C9H8F3N3O — CID 6425616

IUPAC5-amino-7-(trifluoromethyl)-3,4-dihydro-1H-quinoxalin-2-one
SMILESNc1cc(C(F)(F)F)cc2c1NCC(=O)N2
InChIInChI=1S/C9H8F3N3O/c10-9(11,12)4-1-5(13)8-6(2-4)15-7(16)3-14-8/h1-2,14H,3,13H2,(H,15,16)
InChIKeyZQOUJLMZBNUEPM-UHFFFAOYSA-N
MW231.18 g/mol
LogP1.65
Rot. Bonds

About 5-amino-7-(trifluoromethyl)-3,4-dihydro-1H-quinoxalin-2-one

5-amino-7-(trifluoromethyl)-3,4-dihydro-1H-quinoxalin-2-one (PubChem CID 6425616) has the molecular formula C9H8F3N3O and a molecular weight of 231.18 g/mol. Its IUPAC name is 5-amino-7-(trifluoromethyl)-3,4-dihydro-1H-quinoxalin-2-one.

Molecular Properties

Compound Name5-amino-7-(trifluoromethyl)-3,4-dihydro-1H-quinoxalin-2-one
PubChem CID6425616
Molecular FormulaC9H8F3N3O
Molecular Weight231.18 g/mol
Exact Mass231.06
IUPAC Name5-amino-7-(trifluoromethyl)-3,4-dihydro-1H-quinoxalin-2-one
SMILESNc1cc(C(F)(F)F)cc2c1NCC(=O)N2
InChIInChI=1S/C9H8F3N3O/c10-9(11,12)4-1-5(13)8-6(2-4)15-7(16)3-14-8/h1-2,14H,3,13H2,(H,15,16)
InChIKeyZQOUJLMZBNUEPM-UHFFFAOYSA-N
XLogP1.65
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.18
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4,6-bis(trifluoromethyl)-1,3-dihydroindol-2-one
CID 53404079
5,7-bis(trifluoromethyl)-3,4-dihydro-1H-quinolin-2-one
CID 82213230
7-[4-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one
CID 12001289
6-(1,1-difluoroethyl)-4H-1,4-benzothiazin-3-one
CID 116841577
2,2-dimethyl-7-(trifluoromethyl)-3,5-dihydro-1H-1,5-benzodiazepin-4-one
CID 115502340
2-chloro-3,5-bis(trifluoromethyl)aniline
CID 2757429
5-amino-7-tert-butyl-4H-1,4-benzoxazin-3-one
CID 84740302
7-(trifluoromethyl)spiro[3,5-dihydro-1H-1,5-benzodiazepine-2,1'-cyclohexane]-4-one
CID 115502337
9-amino-7-tert-butyl-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 82232358
6-(1,1-difluoropropyl)-4H-1,4-benzothiazin-3-one
CID 116841301
6-(difluoromethyl)-4-(trifluoromethyl)-1H-pyridin-2-one
CID 130097113
1,2,4,6,7,8-hexahydrocyclopenta[g]quinoxalin-3-one
CID 84661496

Frequently Asked Questions

What is the IUPAC name of 5-amino-7-(trifluoromethyl)-3,4-dihydro-1H-quinoxalin-2-one?
The IUPAC name of 5-amino-7-(trifluoromethyl)-3,4-dihydro-1H-quinoxalin-2-one (CID 6425616) is 5-amino-7-(trifluoromethyl)-3,4-dihydro-1H-quinoxalin-2-one.
What is the SMILES notation for 5-amino-7-(trifluoromethyl)-3,4-dihydro-1H-quinoxalin-2-one?
The canonical SMILES for 5-amino-7-(trifluoromethyl)-3,4-dihydro-1H-quinoxalin-2-one is Nc1cc(C(F)(F)F)cc2c1NCC(=O)N2.
What is the InChIKey of 5-amino-7-(trifluoromethyl)-3,4-dihydro-1H-quinoxalin-2-one?
The InChIKey is ZQOUJLMZBNUEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3N3O/c10-9(11,12)4-1-5(13)8-6(2-4)15-7(16)3-14-8/h1-2,14H,3,13H2,(H,15,16).
What are the key properties of 5-amino-7-(trifluoromethyl)-3,4-dihydro-1H-quinoxalin-2-one?
5-amino-7-(trifluoromethyl)-3,4-dihydro-1H-quinoxalin-2-one has a molecular weight of 231.18 g/mol, XLogP of 1.65, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-7-(trifluoromethyl)-3,4-dihydro-1H-quinoxalin-2-one is sourced from PubChem (CID 6425616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).