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

C12H14F3NO3S — CID 54256947

IUPAC[7-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate
SMILESCNC1CCc2ccc(OS(=O)(=O)C(F)(F)F)cc2C1
InChIInChI=1S/C12H14F3NO3S/c1-16-10-4-2-8-3-5-11(7-9(8)6-10)19-20(17,18)12(13,14)15/h3,5,7,10,16H,2,4,6H2,1H3
InChIKeyRASSECLLZYIYEG-UHFFFAOYSA-N
MW309.31 g/mol
LogP1.99
Rot. Bonds3

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

[7-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate (PubChem CID 54256947) has the molecular formula C12H14F3NO3S and a molecular weight of 309.31 g/mol. Its IUPAC name is [7-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[7-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate
PubChem CID54256947
Molecular FormulaC12H14F3NO3S
Molecular Weight309.31 g/mol
Exact Mass309.06
IUPAC Name[7-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate
SMILESCNC1CCc2ccc(OS(=O)(=O)C(F)(F)F)cc2C1
InChIInChI=1S/C12H14F3NO3S/c1-16-10-4-2-8-3-5-11(7-9(8)6-10)19-20(17,18)12(13,14)15/h3,5,7,10,16H,2,4,6H2,1H3
InChIKeyRASSECLLZYIYEG-UHFFFAOYSA-N
XLogP1.99
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.31
LogP ≤ 51.99
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

ethyl 6-(trifluoromethylsulfonyloxy)-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 22002835
[(1R,13S)-13-[(2-methylpropan-2-yl)oxycarbonylamino]-5-tricyclo[8.2.1.03,8]trideca-3(8),4,6-trienyl] trifluoromethanesulfonate
CID 87932849
2-(4-fluorosulfonyloxyanilino)-7-methoxy-1,2,3,4-tetrahydronaphthalene
CID 146097580
tert-butyl N-(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)carbamate
CID 22182075
2-[[7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetic acid
CID 22182086
[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl] trifluoromethanesulfonate
CID 11761662
4-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-2,2-dimethylbutanoic acid
CID 122127288
tert-butyl 7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 21250582
[6-[2-(benzylcarbamoyloxy)-2-methylpropyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl] trifluoromethanesulfonate
CID 18007391
[3,5-bis(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 19421193
3-O-ethyl 2-O-methyl 6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 10319423
tert-butyl 3-methyl-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 126517039

Frequently Asked Questions

What is the IUPAC name of [7-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [7-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate (CID 54256947) is [7-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [7-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [7-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate is CNC1CCc2ccc(OS(=O)(=O)C(F)(F)F)cc2C1.
What is the InChIKey of [7-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate?
The InChIKey is RASSECLLZYIYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO3S/c1-16-10-4-2-8-3-5-11(7-9(8)6-10)19-20(17,18)12(13,14)15/h3,5,7,10,16H,2,4,6H2,1H3.
What are the key properties of [7-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate?
[7-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate has a molecular weight of 309.31 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 54256947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).