[2-(propylamino)-6-(2,2,2-trifluoroethoxysulfinyloxy)-2,3-dihydro-1H-inden-5-yl] trifluoromethanesulfonate

C15H17F6NO6S2 — CID 162618151

IUPAC[2-(propylamino)-6-(2,2,2-trifluoroethoxysulfinyloxy)-2,3-dihydro-1H-inden-5-yl] trifluoromethanesulfonate
SMILESCCCNC1Cc2cc(OS(=O)OCC(F)(F)F)c(OS(=O)(=O)C(F)(F)F)cc2C1
InChIInChI=1S/C15H17F6NO6S2/c1-2-3-22-11-4-9-6-12(27-29(23)26-8-14(16,17)18)13(7-10(9)5-11)28-30(24,25)15(19,20)21/h6-7,11,22H,2-5,8H2,1H3
InChIKeyJKRSQHXFIGEXJV-UHFFFAOYSA-N
MW485.42 g/mol
LogP2.92
Rot. Bonds9

About [2-(propylamino)-6-(2,2,2-trifluoroethoxysulfinyloxy)-2,3-dihydro-1H-inden-5-yl] trifluoromethanesulfonate

[2-(propylamino)-6-(2,2,2-trifluoroethoxysulfinyloxy)-2,3-dihydro-1H-inden-5-yl] trifluoromethanesulfonate (PubChem CID 162618151) has the molecular formula C15H17F6NO6S2 and a molecular weight of 485.42 g/mol. Its IUPAC name is [2-(propylamino)-6-(2,2,2-trifluoroethoxysulfinyloxy)-2,3-dihydro-1H-inden-5-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-(propylamino)-6-(2,2,2-trifluoroethoxysulfinyloxy)-2,3-dihydro-1H-inden-5-yl] trifluoromethanesulfonate
PubChem CID162618151
Molecular FormulaC15H17F6NO6S2
Molecular Weight485.42 g/mol
Exact Mass485.04
IUPAC Name[2-(propylamino)-6-(2,2,2-trifluoroethoxysulfinyloxy)-2,3-dihydro-1H-inden-5-yl] trifluoromethanesulfonate
SMILESCCCNC1Cc2cc(OS(=O)OCC(F)(F)F)c(OS(=O)(=O)C(F)(F)F)cc2C1
InChIInChI=1S/C15H17F6NO6S2/c1-2-3-22-11-4-9-6-12(27-29(23)26-8-14(16,17)18)13(7-10(9)5-11)28-30(24,25)15(19,20)21/h6-7,11,22H,2-5,8H2,1H3
InChIKeyJKRSQHXFIGEXJV-UHFFFAOYSA-N
XLogP2.92
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.42
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

[2-(dipropylamino)-6-hydroxy-2,3-dihydro-1H-inden-5-yl] trifluoromethanesulfonate
CID 18705875
[7-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate
CID 54256947
[3,6,7-tris(trifluoromethylsulfonyloxy)biphenylen-2-yl] trifluoromethanesulfonate
CID 146535593
(3-oxo-2-propyl-1,2-dihydroinden-4-yl) trifluoromethanesulfonate
CID 54135079
[6-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-4-yl] trifluoromethanesulfonate
CID 162383913
[(7S)-7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-1-yl] trifluoromethanesulfonate
CID 10022617
(7-methyl-2,3-dihydro-1H-inden-4-yl) trifluoromethanesulfonate
CID 88936828
[(3R)-3-(dipropylamino)-8-fluoro-3,4-dihydro-2H-chromen-5-yl] trifluoromethanesulfonate
CID 22853674
(2-ethyl-2,3-dihydro-1-benzofuran-4-yl) trifluoromethanesulfonate
CID 87222834
7-methoxy-N-propyl-1,2,3,4-tetrahydronaphthalen-2-amine
CID 10082172
(4,5-dimethyl-7-oxo-6,8-dihydro-5H-naphthalen-1-yl) trifluoromethanesulfonate
CID 144634302
4,7-dimethoxy-N-propyl-2,3-dihydro-1H-inden-2-amine
CID 12773157

Frequently Asked Questions

What is the IUPAC name of [2-(propylamino)-6-(2,2,2-trifluoroethoxysulfinyloxy)-2,3-dihydro-1H-inden-5-yl] trifluoromethanesulfonate?
The IUPAC name of [2-(propylamino)-6-(2,2,2-trifluoroethoxysulfinyloxy)-2,3-dihydro-1H-inden-5-yl] trifluoromethanesulfonate (CID 162618151) is [2-(propylamino)-6-(2,2,2-trifluoroethoxysulfinyloxy)-2,3-dihydro-1H-inden-5-yl] trifluoromethanesulfonate.
What is the SMILES notation for [2-(propylamino)-6-(2,2,2-trifluoroethoxysulfinyloxy)-2,3-dihydro-1H-inden-5-yl] trifluoromethanesulfonate?
The canonical SMILES for [2-(propylamino)-6-(2,2,2-trifluoroethoxysulfinyloxy)-2,3-dihydro-1H-inden-5-yl] trifluoromethanesulfonate is CCCNC1Cc2cc(OS(=O)OCC(F)(F)F)c(OS(=O)(=O)C(F)(F)F)cc2C1.
What is the InChIKey of [2-(propylamino)-6-(2,2,2-trifluoroethoxysulfinyloxy)-2,3-dihydro-1H-inden-5-yl] trifluoromethanesulfonate?
The InChIKey is JKRSQHXFIGEXJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F6NO6S2/c1-2-3-22-11-4-9-6-12(27-29(23)26-8-14(16,17)18)13(7-10(9)5-11)28-30(24,25)15(19,20)21/h6-7,11,22H,2-5,8H2,1H3.
What are the key properties of [2-(propylamino)-6-(2,2,2-trifluoroethoxysulfinyloxy)-2,3-dihydro-1H-inden-5-yl] trifluoromethanesulfonate?
[2-(propylamino)-6-(2,2,2-trifluoroethoxysulfinyloxy)-2,3-dihydro-1H-inden-5-yl] trifluoromethanesulfonate has a molecular weight of 485.42 g/mol, XLogP of 2.92, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(propylamino)-6-(2,2,2-trifluoroethoxysulfinyloxy)-2,3-dihydro-1H-inden-5-yl] trifluoromethanesulfonate is sourced from PubChem (CID 162618151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).