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

C14H18F3NO3S — CID 56674276

IUPAC[7-(propylamino)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate
SMILESCCCNC1CCc2ccc(OS(=O)(=O)C(F)(F)F)cc2C1
InChIInChI=1S/C14H18F3NO3S/c1-2-7-18-12-5-3-10-4-6-13(9-11(10)8-12)21-22(19,20)14(15,16)17/h4,6,9,12,18H,2-3,5,7-8H2,1H3
InChIKeyYIJDPVLWVKAIMO-UHFFFAOYSA-N
MW337.36 g/mol
LogP2.77
Rot. Bonds5

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

[7-(propylamino)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate (PubChem CID 56674276) has the molecular formula C14H18F3NO3S and a molecular weight of 337.36 g/mol. Its IUPAC name is [7-(propylamino)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[7-(propylamino)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate
PubChem CID56674276
Molecular FormulaC14H18F3NO3S
Molecular Weight337.36 g/mol
Exact Mass337.10
IUPAC Name[7-(propylamino)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate
SMILESCCCNC1CCc2ccc(OS(=O)(=O)C(F)(F)F)cc2C1
InChIInChI=1S/C14H18F3NO3S/c1-2-7-18-12-5-3-10-4-6-13(9-11(10)8-12)21-22(19,20)14(15,16)17/h4,6,9,12,18H,2-3,5,7-8H2,1H3
InChIKeyYIJDPVLWVKAIMO-UHFFFAOYSA-N
XLogP2.77
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.36
LogP ≤ 52.77
H-Bond Donors ≤ 51
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-(propylamino)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [7-(propylamino)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate (CID 56674276) is [7-(propylamino)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [7-(propylamino)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [7-(propylamino)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate is CCCNC1CCc2ccc(OS(=O)(=O)C(F)(F)F)cc2C1.
What is the InChIKey of [7-(propylamino)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate?
The InChIKey is YIJDPVLWVKAIMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO3S/c1-2-7-18-12-5-3-10-4-6-13(9-11(10)8-12)21-22(19,20)14(15,16)17/h4,6,9,12,18H,2-3,5,7-8H2,1H3.
What are the key properties of [7-(propylamino)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate?
[7-(propylamino)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate has a molecular weight of 337.36 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(propylamino)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 56674276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).