6-amino-1-[2-(trifluoromethylsulfanyl)ethyl]-3,4-dihydroquinolin-2-one

C12H13F3N2OS — CID 116615835

IUPAC6-amino-1-[2-(trifluoromethylsulfanyl)ethyl]-3,4-dihydroquinolin-2-one
SMILESNc1ccc2c(c1)CCC(=O)N2CCSC(F)(F)F
InChIInChI=1S/C12H13F3N2OS/c13-12(14,15)19-6-5-17-10-3-2-9(16)7-8(10)1-4-11(17)18/h2-3,7H,1,4-6,16H2
InChIKeyIJBBYYVAUDWRAA-UHFFFAOYSA-N
MW290.31 g/mol
LogP2.80
Rot. Bonds3

About 6-amino-1-[2-(trifluoromethylsulfanyl)ethyl]-3,4-dihydroquinolin-2-one

6-amino-1-[2-(trifluoromethylsulfanyl)ethyl]-3,4-dihydroquinolin-2-one (PubChem CID 116615835) has the molecular formula C12H13F3N2OS and a molecular weight of 290.31 g/mol. Its IUPAC name is 6-amino-1-[2-(trifluoromethylsulfanyl)ethyl]-3,4-dihydroquinolin-2-one.

Molecular Properties

Compound Name6-amino-1-[2-(trifluoromethylsulfanyl)ethyl]-3,4-dihydroquinolin-2-one
PubChem CID116615835
Molecular FormulaC12H13F3N2OS
Molecular Weight290.31 g/mol
Exact Mass290.07
IUPAC Name6-amino-1-[2-(trifluoromethylsulfanyl)ethyl]-3,4-dihydroquinolin-2-one
SMILESNc1ccc2c(c1)CCC(=O)N2CCSC(F)(F)F
InChIInChI=1S/C12H13F3N2OS/c13-12(14,15)19-6-5-17-10-3-2-9(16)7-8(10)1-4-11(17)18/h2-3,7H,1,4-6,16H2
InChIKeyIJBBYYVAUDWRAA-UHFFFAOYSA-N
XLogP2.80
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-amino-1-[2-(trifluoromethylsulfanyl)ethyl]-4,5-dihydro-3H-1-benzazepin-2-one
CID 116615836
6-amino-1-(2-phenylsulfanylethyl)-3,4-dihydroquinolin-2-one
CID 79227394
6-amino-1-(2-sulfanylethyl)-3,4-dihydroquinolin-2-one
CID 115223654
4-(6-amino-2-oxo-3,4-dihydroquinolin-1-yl)butanenitrile
CID 43446567
6-amino-1-[3-(dimethylamino)propyl]-3,4-dihydroquinolin-2-one
CID 53392260
6-amino-1-[(2,6-difluorophenyl)methyl]-3,4-dihydroquinolin-2-one
CID 114930164
5-amino-1-(3,3,3-trifluoropropyl)-3H-indol-2-one
CID 64553558
6-amino-1-(2-ethylbutyl)-3,4-dihydroquinolin-2-one
CID 82926292
6-amino-1-[(1-aminocyclopropyl)methyl]-3,4-dihydroquinolin-2-one
CID 115256369
6-amino-1-[[(1R)-2,2-dichlorocyclopropyl]methyl]-3,4-dihydroquinolin-2-one
CID 125483451
1-[2-(4-aminophenyl)ethyl]-6-fluoro-3,4-dihydroquinolin-2-one
CID 43519642
6-amino-1-(cyclohexylmethyl)-3,4-dihydroquinolin-2-one
CID 43446552

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-[2-(trifluoromethylsulfanyl)ethyl]-3,4-dihydroquinolin-2-one?
The IUPAC name of 6-amino-1-[2-(trifluoromethylsulfanyl)ethyl]-3,4-dihydroquinolin-2-one (CID 116615835) is 6-amino-1-[2-(trifluoromethylsulfanyl)ethyl]-3,4-dihydroquinolin-2-one.
What is the SMILES notation for 6-amino-1-[2-(trifluoromethylsulfanyl)ethyl]-3,4-dihydroquinolin-2-one?
The canonical SMILES for 6-amino-1-[2-(trifluoromethylsulfanyl)ethyl]-3,4-dihydroquinolin-2-one is Nc1ccc2c(c1)CCC(=O)N2CCSC(F)(F)F.
What is the InChIKey of 6-amino-1-[2-(trifluoromethylsulfanyl)ethyl]-3,4-dihydroquinolin-2-one?
The InChIKey is IJBBYYVAUDWRAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2OS/c13-12(14,15)19-6-5-17-10-3-2-9(16)7-8(10)1-4-11(17)18/h2-3,7H,1,4-6,16H2.
What are the key properties of 6-amino-1-[2-(trifluoromethylsulfanyl)ethyl]-3,4-dihydroquinolin-2-one?
6-amino-1-[2-(trifluoromethylsulfanyl)ethyl]-3,4-dihydroquinolin-2-one has a molecular weight of 290.31 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-[2-(trifluoromethylsulfanyl)ethyl]-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 116615835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).