1-(1,1-difluoroethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline

C11H19F2NO2S — CID 58122701

IUPAC1-(1,1-difluoroethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILESCC(F)(F)S(=O)(=O)N1CCCC2CCCCC21
InChIInChI=1S/C11H19F2NO2S/c1-11(12,13)17(15,16)14-8-4-6-9-5-2-3-7-10(9)14/h9-10H,2-8H2,1H3
InChIKeyKQHPSVCBEARQHD-UHFFFAOYSA-N
MW267.34 g/mol
LogP2.58
Rot. Bonds2

About 1-(1,1-difluoroethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline

1-(1,1-difluoroethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (PubChem CID 58122701) has the molecular formula C11H19F2NO2S and a molecular weight of 267.34 g/mol. Its IUPAC name is 1-(1,1-difluoroethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.

Molecular Properties

Compound Name1-(1,1-difluoroethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
PubChem CID58122701
Molecular FormulaC11H19F2NO2S
Molecular Weight267.34 g/mol
Exact Mass267.11
IUPAC Name1-(1,1-difluoroethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILESCC(F)(F)S(=O)(=O)N1CCCC2CCCCC21
InChIInChI=1S/C11H19F2NO2S/c1-11(12,13)17(15,16)14-8-4-6-9-5-2-3-7-10(9)14/h9-10H,2-8H2,1H3
InChIKeyKQHPSVCBEARQHD-UHFFFAOYSA-N
XLogP2.58
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.34
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(1,1-difluoroethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-difluoroethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The IUPAC name of 1-(1,1-difluoroethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (CID 58122701) is 1-(1,1-difluoroethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.
What is the SMILES notation for 1-(1,1-difluoroethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The canonical SMILES for 1-(1,1-difluoroethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is CC(F)(F)S(=O)(=O)N1CCCC2CCCCC21.
What is the InChIKey of 1-(1,1-difluoroethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The InChIKey is KQHPSVCBEARQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F2NO2S/c1-11(12,13)17(15,16)14-8-4-6-9-5-2-3-7-10(9)14/h9-10H,2-8H2,1H3.
What are the key properties of 1-(1,1-difluoroethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
1-(1,1-difluoroethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline has a molecular weight of 267.34 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-difluoroethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is sourced from PubChem (CID 58122701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).