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

C11H17F2NO4S — CID 59349879

IUPAC1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2,2-difluoro-2-(trioxidanylsulfanyl)ethanone
SMILESO=C(N1CCCC2CCCCC21)C(F)(F)SOOO
InChIInChI=1S/C11H17F2NO4S/c12-11(13,19-18-17-16)10(15)14-7-3-5-8-4-1-2-6-9(8)14/h8-9,16H,1-7H2
InChIKeyQLMFGXQWEGJWBK-UHFFFAOYSA-N
MW297.32 g/mol
LogP2.83
Rot. Bonds4

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

1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2,2-difluoro-2-(trioxidanylsulfanyl)ethanone (PubChem CID 59349879) has the molecular formula C11H17F2NO4S and a molecular weight of 297.32 g/mol. Its IUPAC name is 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2,2-difluoro-2-(trioxidanylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2,2-difluoro-2-(trioxidanylsulfanyl)ethanone
PubChem CID59349879
Molecular FormulaC11H17F2NO4S
Molecular Weight297.32 g/mol
Exact Mass297.08
IUPAC Name1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2,2-difluoro-2-(trioxidanylsulfanyl)ethanone
SMILESO=C(N1CCCC2CCCCC21)C(F)(F)SOOO
InChIInChI=1S/C11H17F2NO4S/c12-11(13,19-18-17-16)10(15)14-7-3-5-8-4-1-2-6-9(8)14/h8-9,16H,1-7H2
InChIKeyQLMFGXQWEGJWBK-UHFFFAOYSA-N
XLogP2.83
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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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-(trioxidanylsulfanyl)ethanone?
The IUPAC name of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2,2-difluoro-2-(trioxidanylsulfanyl)ethanone (CID 59349879) is 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2,2-difluoro-2-(trioxidanylsulfanyl)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-(trioxidanylsulfanyl)ethanone?
The canonical SMILES for 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2,2-difluoro-2-(trioxidanylsulfanyl)ethanone is O=C(N1CCCC2CCCCC21)C(F)(F)SOOO.
What is the InChIKey of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2,2-difluoro-2-(trioxidanylsulfanyl)ethanone?
The InChIKey is QLMFGXQWEGJWBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F2NO4S/c12-11(13,19-18-17-16)10(15)14-7-3-5-8-4-1-2-6-9(8)14/h8-9,16H,1-7H2.
What are the key properties of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2,2-difluoro-2-(trioxidanylsulfanyl)ethanone?
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2,2-difluoro-2-(trioxidanylsulfanyl)ethanone has a molecular weight of 297.32 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 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-(trioxidanylsulfanyl)ethanone is sourced from PubChem (CID 59349879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).