azane;1-naphthalen-1-ylethyl trifluoromethanesulfonate

C13H14F3NO3S — CID 174992561

IUPACazane;1-naphthalen-1-ylethyl trifluoromethanesulfonate
SMILESCC(OS(=O)(=O)C(F)(F)F)c1cccc2ccccc12.N
InChIInChI=1S/C13H11F3O3S.H3N/c1-9(19-20(17,18)13(14,15)16)11-8-4-6-10-5-2-3-7-12(10)11;/h2-9H,1H3;1H3
InChIKeyUXPGKIWZMDSGJT-UHFFFAOYSA-N
MW321.32 g/mol
LogP3.93
Rot. Bonds3

About azane;1-naphthalen-1-ylethyl trifluoromethanesulfonate

azane;1-naphthalen-1-ylethyl trifluoromethanesulfonate (PubChem CID 174992561) has the molecular formula C13H14F3NO3S and a molecular weight of 321.32 g/mol. Its IUPAC name is azane;1-naphthalen-1-ylethyl trifluoromethanesulfonate.

Molecular Properties

Compound Nameazane;1-naphthalen-1-ylethyl trifluoromethanesulfonate
PubChem CID174992561
Molecular FormulaC13H14F3NO3S
Molecular Weight321.32 g/mol
Exact Mass321.06
IUPAC Nameazane;1-naphthalen-1-ylethyl trifluoromethanesulfonate
SMILESCC(OS(=O)(=O)C(F)(F)F)c1cccc2ccccc12.N
InChIInChI=1S/C13H11F3O3S.H3N/c1-9(19-20(17,18)13(14,15)16)11-8-4-6-10-5-2-3-7-12(10)11;/h2-9H,1H3;1H3
InChIKeyUXPGKIWZMDSGJT-UHFFFAOYSA-N
XLogP3.93
TPSA78.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.32
LogP ≤ 53.93
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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Related Compounds

1-[2-(trifluoromethyl)phenyl]ethyl trifluoromethanesulfonate
CID 102621523
1-(2-fluorophenyl)ethyl trifluoromethanesulfonate
CID 102621600
[1,3-bis[(1R)-1-naphthalen-1-ylethyl]-1,3,2-diazaphosphol-2-yl] trifluoromethanesulfonate
CID 155293988
1-propan-2-ylnaphthalene;sulfuric acid
CID 70424781
[(1R)-1-naphthalen-1-ylethyl] acetate
CID 13082477
2-fluoro-3-naphthalen-1-ylbutanoic acid
CID 81357950
1-naphthalen-1-ylethyl carbamate
CID 14959373
ethane;2-naphthalen-1-ylpropanoic acid
CID 144663129
[fluoro(phenyl)methyl] trifluoromethanesulfonate
CID 175221512
[6-(1-butoxyethyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
CID 171051171
1-[1-(trifluoromethylsulfanyl)ethyl]naphthalene
CID 175278434
3-naphthalen-1-ylbutanoic acid
CID 43211329

Frequently Asked Questions

What is the IUPAC name of azane;1-naphthalen-1-ylethyl trifluoromethanesulfonate?
The IUPAC name of azane;1-naphthalen-1-ylethyl trifluoromethanesulfonate (CID 174992561) is azane;1-naphthalen-1-ylethyl trifluoromethanesulfonate.
What is the SMILES notation for azane;1-naphthalen-1-ylethyl trifluoromethanesulfonate?
The canonical SMILES for azane;1-naphthalen-1-ylethyl trifluoromethanesulfonate is CC(OS(=O)(=O)C(F)(F)F)c1cccc2ccccc12.N.
What is the InChIKey of azane;1-naphthalen-1-ylethyl trifluoromethanesulfonate?
The InChIKey is UXPGKIWZMDSGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3O3S.H3N/c1-9(19-20(17,18)13(14,15)16)11-8-4-6-10-5-2-3-7-12(10)11;/h2-9H,1H3;1H3.
What are the key properties of azane;1-naphthalen-1-ylethyl trifluoromethanesulfonate?
azane;1-naphthalen-1-ylethyl trifluoromethanesulfonate has a molecular weight of 321.32 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azane;1-naphthalen-1-ylethyl trifluoromethanesulfonate is sourced from PubChem (CID 174992561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).