ethane;(1'-methylspiro[3H-naphthalene-4,4'-piperidine]-1-yl) trifluoromethanesulfonate

C18H24F3NO3S — CID 91289631

IUPACethane;(1'-methylspiro[3H-naphthalene-4,4'-piperidine]-1-yl) trifluoromethanesulfonate
SMILESCC.CN1CCC2(CC=C(OS(=O)(=O)C(F)(F)F)c3ccccc32)CC1
InChIInChI=1S/C16H18F3NO3S.C2H6/c1-20-10-8-15(9-11-20)7-6-14(12-4-2-3-5-13(12)15)23-24(21,22)16(17,18)19;1-2/h2-6H,7-11H2,1H3;1-2H3
InChIKeySVSZOPMVXNPDLS-UHFFFAOYSA-N
MW391.46 g/mol
LogP4.29
Rot. Bonds2

About ethane;(1'-methylspiro[3H-naphthalene-4,4'-piperidine]-1-yl) trifluoromethanesulfonate

ethane;(1'-methylspiro[3H-naphthalene-4,4'-piperidine]-1-yl) trifluoromethanesulfonate (PubChem CID 91289631) has the molecular formula C18H24F3NO3S and a molecular weight of 391.46 g/mol. Its IUPAC name is ethane;(1'-methylspiro[3H-naphthalene-4,4'-piperidine]-1-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Nameethane;(1'-methylspiro[3H-naphthalene-4,4'-piperidine]-1-yl) trifluoromethanesulfonate
PubChem CID91289631
Molecular FormulaC18H24F3NO3S
Molecular Weight391.46 g/mol
Exact Mass391.14
IUPAC Nameethane;(1'-methylspiro[3H-naphthalene-4,4'-piperidine]-1-yl) trifluoromethanesulfonate
SMILESCC.CN1CCC2(CC=C(OS(=O)(=O)C(F)(F)F)c3ccccc32)CC1
InChIInChI=1S/C16H18F3NO3S.C2H6/c1-20-10-8-15(9-11-20)7-6-14(12-4-2-3-5-13(12)15)23-24(21,22)16(17,18)19;1-2/h2-6H,7-11H2,1H3;1-2H3
InChIKeySVSZOPMVXNPDLS-UHFFFAOYSA-N
XLogP4.29
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 54.29
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 ethane;(1'-methylspiro[3H-naphthalene-4,4'-piperidine]-1-yl) trifluoromethanesulfonate?
The IUPAC name of ethane;(1'-methylspiro[3H-naphthalene-4,4'-piperidine]-1-yl) trifluoromethanesulfonate (CID 91289631) is ethane;(1'-methylspiro[3H-naphthalene-4,4'-piperidine]-1-yl) trifluoromethanesulfonate.
What is the SMILES notation for ethane;(1'-methylspiro[3H-naphthalene-4,4'-piperidine]-1-yl) trifluoromethanesulfonate?
The canonical SMILES for ethane;(1'-methylspiro[3H-naphthalene-4,4'-piperidine]-1-yl) trifluoromethanesulfonate is CC.CN1CCC2(CC=C(OS(=O)(=O)C(F)(F)F)c3ccccc32)CC1.
What is the InChIKey of ethane;(1'-methylspiro[3H-naphthalene-4,4'-piperidine]-1-yl) trifluoromethanesulfonate?
The InChIKey is SVSZOPMVXNPDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3NO3S.C2H6/c1-20-10-8-15(9-11-20)7-6-14(12-4-2-3-5-13(12)15)23-24(21,22)16(17,18)19;1-2/h2-6H,7-11H2,1H3;1-2H3.
What are the key properties of ethane;(1'-methylspiro[3H-naphthalene-4,4'-piperidine]-1-yl) trifluoromethanesulfonate?
ethane;(1'-methylspiro[3H-naphthalene-4,4'-piperidine]-1-yl) trifluoromethanesulfonate has a molecular weight of 391.46 g/mol, XLogP of 4.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(1'-methylspiro[3H-naphthalene-4,4'-piperidine]-1-yl) trifluoromethanesulfonate is sourced from PubChem (CID 91289631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).