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

C16H22F3NO4S — CID 18705875

IUPAC[2-(dipropylamino)-6-hydroxy-2,3-dihydro-1H-inden-5-yl] trifluoromethanesulfonate
SMILESCCCN(CCC)C1Cc2cc(O)c(OS(=O)(=O)C(F)(F)F)cc2C1
InChIInChI=1S/C16H22F3NO4S/c1-3-5-20(6-4-2)13-7-11-9-14(21)15(10-12(11)8-13)24-25(22,23)16(17,18)19/h9-10,13,21H,3-8H2,1-2H3
InChIKeyRRTHRFFJGGDJFZ-UHFFFAOYSA-N
MW381.42 g/mol
LogP3.21
Rot. Bonds7

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

[2-(dipropylamino)-6-hydroxy-2,3-dihydro-1H-inden-5-yl] trifluoromethanesulfonate (PubChem CID 18705875) has the molecular formula C16H22F3NO4S and a molecular weight of 381.42 g/mol. Its IUPAC name is [2-(dipropylamino)-6-hydroxy-2,3-dihydro-1H-inden-5-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-(dipropylamino)-6-hydroxy-2,3-dihydro-1H-inden-5-yl] trifluoromethanesulfonate
PubChem CID18705875
Molecular FormulaC16H22F3NO4S
Molecular Weight381.42 g/mol
Exact Mass381.12
IUPAC Name[2-(dipropylamino)-6-hydroxy-2,3-dihydro-1H-inden-5-yl] trifluoromethanesulfonate
SMILESCCCN(CCC)C1Cc2cc(O)c(OS(=O)(=O)C(F)(F)F)cc2C1
InChIInChI=1S/C16H22F3NO4S/c1-3-5-20(6-4-2)13-7-11-9-14(21)15(10-12(11)8-13)24-25(22,23)16(17,18)19/h9-10,13,21H,3-8H2,1-2H3
InChIKeyRRTHRFFJGGDJFZ-UHFFFAOYSA-N
XLogP3.21
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.42
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(dipropylamino)-6-hydroxy-2,3-dihydro-1H-inden-5-yl] trifluoromethanesulfonate?
The IUPAC name of [2-(dipropylamino)-6-hydroxy-2,3-dihydro-1H-inden-5-yl] trifluoromethanesulfonate (CID 18705875) is [2-(dipropylamino)-6-hydroxy-2,3-dihydro-1H-inden-5-yl] trifluoromethanesulfonate.
What is the SMILES notation for [2-(dipropylamino)-6-hydroxy-2,3-dihydro-1H-inden-5-yl] trifluoromethanesulfonate?
The canonical SMILES for [2-(dipropylamino)-6-hydroxy-2,3-dihydro-1H-inden-5-yl] trifluoromethanesulfonate is CCCN(CCC)C1Cc2cc(O)c(OS(=O)(=O)C(F)(F)F)cc2C1.
What is the InChIKey of [2-(dipropylamino)-6-hydroxy-2,3-dihydro-1H-inden-5-yl] trifluoromethanesulfonate?
The InChIKey is RRTHRFFJGGDJFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3NO4S/c1-3-5-20(6-4-2)13-7-11-9-14(21)15(10-12(11)8-13)24-25(22,23)16(17,18)19/h9-10,13,21H,3-8H2,1-2H3.
What are the key properties of [2-(dipropylamino)-6-hydroxy-2,3-dihydro-1H-inden-5-yl] trifluoromethanesulfonate?
[2-(dipropylamino)-6-hydroxy-2,3-dihydro-1H-inden-5-yl] trifluoromethanesulfonate has a molecular weight of 381.42 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dipropylamino)-6-hydroxy-2,3-dihydro-1H-inden-5-yl] trifluoromethanesulfonate is sourced from PubChem (CID 18705875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).