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

C11H17F2NO4S — CID 66470085

IUPAC1-(difluoromethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
SMILESO=C(O)C1CCC2CCCCC2N1S(=O)(=O)C(F)F
InChIInChI=1S/C11H17F2NO4S/c12-11(13)19(17,18)14-8-4-2-1-3-7(8)5-6-9(14)10(15)16/h7-9,11H,1-6H2,(H,15,16)
InChIKeyMPGWCFHDPUCBIV-UHFFFAOYSA-N
MW297.32 g/mol
LogP1.65
Rot. Bonds3

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

1-(difluoromethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid (PubChem CID 66470085) has the molecular formula C11H17F2NO4S and a molecular weight of 297.32 g/mol. Its IUPAC name is 1-(difluoromethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid.

Molecular Properties

Compound Name1-(difluoromethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
PubChem CID66470085
Molecular FormulaC11H17F2NO4S
Molecular Weight297.32 g/mol
Exact Mass297.08
IUPAC Name1-(difluoromethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
SMILESO=C(O)C1CCC2CCCCC2N1S(=O)(=O)C(F)F
InChIInChI=1S/C11H17F2NO4S/c12-11(13)19(17,18)14-8-4-2-1-3-7(8)5-6-9(14)10(15)16/h7-9,11H,1-6H2,(H,15,16)
InChIKeyMPGWCFHDPUCBIV-UHFFFAOYSA-N
XLogP1.65
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(difluoromethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid 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-(difluoromethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid?
The IUPAC name of 1-(difluoromethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid (CID 66470085) is 1-(difluoromethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid.
What is the SMILES notation for 1-(difluoromethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid?
The canonical SMILES for 1-(difluoromethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid is O=C(O)C1CCC2CCCCC2N1S(=O)(=O)C(F)F.
What is the InChIKey of 1-(difluoromethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid?
The InChIKey is MPGWCFHDPUCBIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F2NO4S/c12-11(13)19(17,18)14-8-4-2-1-3-7(8)5-6-9(14)10(15)16/h7-9,11H,1-6H2,(H,15,16).
What are the key properties of 1-(difluoromethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid?
1-(difluoromethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid has a molecular weight of 297.32 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid is sourced from PubChem (CID 66470085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).