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

C14H19ClF3NO3S — CID 45259663

IUPAC[(7R)-7-(propylamino)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate;hydrochloride
SMILESCCCN[C@@H]1CCc2ccc(OS(=O)(=O)C(F)(F)F)cc2C1.Cl
InChIInChI=1S/C14H18F3NO3S.ClH/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;1H/t12-;/m1./s1
InChIKeyXDVTUCPWTBAABN-UTONKHPSSA-N
MW373.82 g/mol
LogP3.19
Rot. Bonds5

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

[(7R)-7-(propylamino)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate;hydrochloride (PubChem CID 45259663) has the molecular formula C14H19ClF3NO3S and a molecular weight of 373.82 g/mol. Its IUPAC name is [(7R)-7-(propylamino)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate;hydrochloride.

Molecular Properties

Compound Name[(7R)-7-(propylamino)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate;hydrochloride
PubChem CID45259663
Molecular FormulaC14H19ClF3NO3S
Molecular Weight373.82 g/mol
Exact Mass373.07
IUPAC Name[(7R)-7-(propylamino)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate;hydrochloride
SMILESCCCN[C@@H]1CCc2ccc(OS(=O)(=O)C(F)(F)F)cc2C1.Cl
InChIInChI=1S/C14H18F3NO3S.ClH/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;1H/t12-;/m1./s1
InChIKeyXDVTUCPWTBAABN-UTONKHPSSA-N
XLogP3.19
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.82
LogP ≤ 53.19
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 [(7R)-7-(propylamino)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate;hydrochloride?
The IUPAC name of [(7R)-7-(propylamino)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate;hydrochloride (CID 45259663) is [(7R)-7-(propylamino)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate;hydrochloride.
What is the SMILES notation for [(7R)-7-(propylamino)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate;hydrochloride?
The canonical SMILES for [(7R)-7-(propylamino)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate;hydrochloride is CCCN[C@@H]1CCc2ccc(OS(=O)(=O)C(F)(F)F)cc2C1.Cl.
What is the InChIKey of [(7R)-7-(propylamino)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate;hydrochloride?
The InChIKey is XDVTUCPWTBAABN-UTONKHPSSA-N. The full InChI is InChI=1S/C14H18F3NO3S.ClH/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;1H/t12-;/m1./s1.
What are the key properties of [(7R)-7-(propylamino)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate;hydrochloride?
[(7R)-7-(propylamino)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate;hydrochloride has a molecular weight of 373.82 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R)-7-(propylamino)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate;hydrochloride is sourced from PubChem (CID 45259663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).