[7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate

C17H24F3NO3S — CID 14977565

IUPAC[7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate
SMILESCCCN(CCC)C1CCc2ccc(OS(=O)(=O)C(F)(F)F)cc2C1
InChIInChI=1S/C17H24F3NO3S/c1-3-9-21(10-4-2)15-7-5-13-6-8-16(12-14(13)11-15)24-25(22,23)17(18,19)20/h6,8,12,15H,3-5,7,9-11H2,1-2H3
InChIKeyJVSIKYVCSMXDOZ-UHFFFAOYSA-N
MW379.44 g/mol
LogP3.89
Rot. Bonds7

About [7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate

[7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate (PubChem CID 14977565) has the molecular formula C17H24F3NO3S and a molecular weight of 379.44 g/mol. Its IUPAC name is [7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate
PubChem CID14977565
Molecular FormulaC17H24F3NO3S
Molecular Weight379.44 g/mol
Exact Mass379.14
IUPAC Name[7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate
SMILESCCCN(CCC)C1CCc2ccc(OS(=O)(=O)C(F)(F)F)cc2C1
InChIInChI=1S/C17H24F3NO3S/c1-3-9-21(10-4-2)15-7-5-13-6-8-16(12-14(13)11-15)24-25(22,23)17(18,19)20/h6,8,12,15H,3-5,7,9-11H2,1-2H3
InChIKeyJVSIKYVCSMXDOZ-UHFFFAOYSA-N
XLogP3.89
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate (CID 14977565) is [7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate is CCCN(CCC)C1CCc2ccc(OS(=O)(=O)C(F)(F)F)cc2C1.
What is the InChIKey of [7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate?
The InChIKey is JVSIKYVCSMXDOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F3NO3S/c1-3-9-21(10-4-2)15-7-5-13-6-8-16(12-14(13)11-15)24-25(22,23)17(18,19)20/h6,8,12,15H,3-5,7,9-11H2,1-2H3.
What are the key properties of [7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate?
[7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate has a molecular weight of 379.44 g/mol, XLogP of 3.89, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 14977565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).