1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2,2-difluoro-2-(trifluoromethylsulfonylmethylsulfonyl)ethanone

C13H18F5NO5S2 — CID 58100488

IUPAC1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2,2-difluoro-2-(trifluoromethylsulfonylmethylsulfonyl)ethanone
SMILESO=C(N1CCCC2CCCCC21)C(F)(F)S(=O)(=O)CS(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H18F5NO5S2/c14-12(15,25(21,22)8-26(23,24)13(16,17)18)11(20)19-7-3-5-9-4-1-2-6-10(9)19/h9-10H,1-8H2
InChIKeyMTNSTCIOPHRHCW-UHFFFAOYSA-N
MW427.41 g/mol
LogP2.07
Rot. Bonds4

About 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2,2-difluoro-2-(trifluoromethylsulfonylmethylsulfonyl)ethanone

1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2,2-difluoro-2-(trifluoromethylsulfonylmethylsulfonyl)ethanone (PubChem CID 58100488) has the molecular formula C13H18F5NO5S2 and a molecular weight of 427.41 g/mol. Its IUPAC name is 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2,2-difluoro-2-(trifluoromethylsulfonylmethylsulfonyl)ethanone.

Molecular Properties

Compound Name1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2,2-difluoro-2-(trifluoromethylsulfonylmethylsulfonyl)ethanone
PubChem CID58100488
Molecular FormulaC13H18F5NO5S2
Molecular Weight427.41 g/mol
Exact Mass427.05
IUPAC Name1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2,2-difluoro-2-(trifluoromethylsulfonylmethylsulfonyl)ethanone
SMILESO=C(N1CCCC2CCCCC21)C(F)(F)S(=O)(=O)CS(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H18F5NO5S2/c14-12(15,25(21,22)8-26(23,24)13(16,17)18)11(20)19-7-3-5-9-4-1-2-6-10(9)19/h9-10H,1-8H2
InChIKeyMTNSTCIOPHRHCW-UHFFFAOYSA-N
XLogP2.07
TPSA88.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.41
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2,2-difluoro-2-(trifluoromethylsulfonylmethylsulfonyl)ethanone with MolForge

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

Launch Full Analysis

Related Compounds

[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1,1-difluoro-2-oxoethyl]sulfonyl-(trifluoromethylsulfonyl)azanide
CID 58100501
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1,1-difluoro-2-oxo-N-(trifluoromethylsulfonyl)ethanesulfonamide
CID 58100502
[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethyl]sulfonyl-(trifluoromethylsulfonyl)azanide
CID 58100584
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1,1-difluoro-2-oxoethanesulfonic acid
CID 87171098
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1,1-difluoro-N-methylsulfonyl-2-oxoethanesulfonamide
CID 91502036
1-(2,2-Difluoro-2-methylsulfonylacetyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one
CID 164016916
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1,1-difluoro-2-oxo-N-(2,2,2-trifluoroethylsulfonylmethylidene)ethanesulfonamide
CID 173804564
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1,1-difluoro-N-hydroxy-2-oxo-N-(trifluoromethylsulfonyl)ethanesulfonamide
CID 162559660

Frequently Asked Questions

What is the IUPAC name of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2,2-difluoro-2-(trifluoromethylsulfonylmethylsulfonyl)ethanone?
The IUPAC name of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2,2-difluoro-2-(trifluoromethylsulfonylmethylsulfonyl)ethanone (CID 58100488) is 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2,2-difluoro-2-(trifluoromethylsulfonylmethylsulfonyl)ethanone.
What is the SMILES notation for 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2,2-difluoro-2-(trifluoromethylsulfonylmethylsulfonyl)ethanone?
The canonical SMILES for 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2,2-difluoro-2-(trifluoromethylsulfonylmethylsulfonyl)ethanone is O=C(N1CCCC2CCCCC21)C(F)(F)S(=O)(=O)CS(=O)(=O)C(F)(F)F.
What is the InChIKey of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2,2-difluoro-2-(trifluoromethylsulfonylmethylsulfonyl)ethanone?
The InChIKey is MTNSTCIOPHRHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F5NO5S2/c14-12(15,25(21,22)8-26(23,24)13(16,17)18)11(20)19-7-3-5-9-4-1-2-6-10(9)19/h9-10H,1-8H2.
What are the key properties of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2,2-difluoro-2-(trifluoromethylsulfonylmethylsulfonyl)ethanone?
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2,2-difluoro-2-(trifluoromethylsulfonylmethylsulfonyl)ethanone has a molecular weight of 427.41 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2,2-difluoro-2-(trifluoromethylsulfonylmethylsulfonyl)ethanone is sourced from PubChem (CID 58100488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).