[4-nitro-7-[(2,2,2-trifluoroacetyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate

C13H10F6N2O6S — CID 18690041

IUPAC[4-nitro-7-[(2,2,2-trifluoroacetyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate
SMILESO=C(NC1CCc2c(cc(OS(=O)(=O)C(F)(F)F)cc2[N+](=O)[O-])C1)C(F)(F)F
InChIInChI=1S/C13H10F6N2O6S/c14-12(15,16)11(22)20-7-1-2-9-6(3-7)4-8(5-10(9)21(23)24)27-28(25,26)13(17,18)19/h4-5,7H,1-3H2,(H,20,22)
InChIKeyAYMOVIJMYIEHMA-UHFFFAOYSA-N
MW436.29 g/mol
LogP2.36
Rot. Bonds4

About [4-nitro-7-[(2,2,2-trifluoroacetyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate

[4-nitro-7-[(2,2,2-trifluoroacetyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate (PubChem CID 18690041) has the molecular formula C13H10F6N2O6S and a molecular weight of 436.29 g/mol. Its IUPAC name is [4-nitro-7-[(2,2,2-trifluoroacetyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-nitro-7-[(2,2,2-trifluoroacetyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate
PubChem CID18690041
Molecular FormulaC13H10F6N2O6S
Molecular Weight436.29 g/mol
Exact Mass436.02
IUPAC Name[4-nitro-7-[(2,2,2-trifluoroacetyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate
SMILESO=C(NC1CCc2c(cc(OS(=O)(=O)C(F)(F)F)cc2[N+](=O)[O-])C1)C(F)(F)F
InChIInChI=1S/C13H10F6N2O6S/c14-12(15,16)11(22)20-7-1-2-9-6(3-7)4-8(5-10(9)21(23)24)27-28(25,26)13(17,18)19/h4-5,7H,1-3H2,(H,20,22)
InChIKeyAYMOVIJMYIEHMA-UHFFFAOYSA-N
XLogP2.36
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.29
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

N-(6-bromo-5-methoxy-8-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)-2,2,2-trifluoroacetamide
CID 22082988
2,2,2-trifluoro-N-[(2S)-5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]acetamide
CID 11448303
[7-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate
CID 54256947
2,2,2-trifluoro-N-(8-methoxy-5-sulfamoyl-1,2,3,4-tetrahydronaphthalen-2-yl)acetamide
CID 76585456
6-[(2,2,2-trifluoroacetyl)amino]-5,6,7,8-tetrahydronaphthalene-2-sulfinyl chloride
CID 143368115
2,2,2-trifluoro-N-(5-propylsulfonyl-2,3-dihydro-1H-inden-2-yl)acetamide
CID 168864466
4-cyclopropyl-2-fluoro-1-nitrobenzene;(3-fluoro-4-nitrophenyl) trifluoromethanesulfonate
CID 159413937
[3,5-bis(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 19421193
3,5-dinitro-4-[(2,2,2-trifluoroacetyl)amino]benzoic acid
CID 10019069
N-[(2S)-5,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]acetamide
CID 125463800
(2,4-difluoro-5-nitrophenyl) trifluoromethanesulfonate
CID 122361170
N-[(2R)-8-methoxy-5-nitro-1,2,3,4-tetrahydronaphthalen-2-yl]acetamide
CID 129405272

Frequently Asked Questions

What is the IUPAC name of [4-nitro-7-[(2,2,2-trifluoroacetyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [4-nitro-7-[(2,2,2-trifluoroacetyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate (CID 18690041) is [4-nitro-7-[(2,2,2-trifluoroacetyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [4-nitro-7-[(2,2,2-trifluoroacetyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [4-nitro-7-[(2,2,2-trifluoroacetyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate is O=C(NC1CCc2c(cc(OS(=O)(=O)C(F)(F)F)cc2[N+](=O)[O-])C1)C(F)(F)F.
What is the InChIKey of [4-nitro-7-[(2,2,2-trifluoroacetyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate?
The InChIKey is AYMOVIJMYIEHMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F6N2O6S/c14-12(15,16)11(22)20-7-1-2-9-6(3-7)4-8(5-10(9)21(23)24)27-28(25,26)13(17,18)19/h4-5,7H,1-3H2,(H,20,22).
What are the key properties of [4-nitro-7-[(2,2,2-trifluoroacetyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate?
[4-nitro-7-[(2,2,2-trifluoroacetyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate has a molecular weight of 436.29 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-nitro-7-[(2,2,2-trifluoroacetyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 18690041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).