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

C13H11F6NO4S — CID 18690038

IUPAC[7-[(2,2,2-trifluoroacetyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate
SMILESO=C(NC1CCc2ccc(OS(=O)(=O)C(F)(F)F)cc2C1)C(F)(F)F
InChIInChI=1S/C13H11F6NO4S/c14-12(15,16)11(21)20-9-3-1-7-2-4-10(6-8(7)5-9)24-25(22,23)13(17,18)19/h2,4,6,9H,1,3,5H2,(H,20,21)
InChIKeyDROFQWRQKARXBJ-UHFFFAOYSA-N
MW391.29 g/mol
LogP2.45
Rot. Bonds3

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

[7-[(2,2,2-trifluoroacetyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate (PubChem CID 18690038) has the molecular formula C13H11F6NO4S and a molecular weight of 391.29 g/mol. Its IUPAC name is [7-[(2,2,2-trifluoroacetyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[7-[(2,2,2-trifluoroacetyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate
PubChem CID18690038
Molecular FormulaC13H11F6NO4S
Molecular Weight391.29 g/mol
Exact Mass391.03
IUPAC Name[7-[(2,2,2-trifluoroacetyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate
SMILESO=C(NC1CCc2ccc(OS(=O)(=O)C(F)(F)F)cc2C1)C(F)(F)F
InChIInChI=1S/C13H11F6NO4S/c14-12(15,16)11(21)20-9-3-1-7-2-4-10(6-8(7)5-9)24-25(22,23)13(17,18)19/h2,4,6,9H,1,3,5H2,(H,20,21)
InChIKeyDROFQWRQKARXBJ-UHFFFAOYSA-N
XLogP2.45
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.29
LogP ≤ 52.45
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 [7-[(2,2,2-trifluoroacetyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [7-[(2,2,2-trifluoroacetyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate (CID 18690038) is [7-[(2,2,2-trifluoroacetyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [7-[(2,2,2-trifluoroacetyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [7-[(2,2,2-trifluoroacetyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate is O=C(NC1CCc2ccc(OS(=O)(=O)C(F)(F)F)cc2C1)C(F)(F)F.
What is the InChIKey of [7-[(2,2,2-trifluoroacetyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate?
The InChIKey is DROFQWRQKARXBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F6NO4S/c14-12(15,16)11(21)20-9-3-1-7-2-4-10(6-8(7)5-9)24-25(22,23)13(17,18)19/h2,4,6,9H,1,3,5H2,(H,20,21).
What are the key properties of [7-[(2,2,2-trifluoroacetyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate?
[7-[(2,2,2-trifluoroacetyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate has a molecular weight of 391.29 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[(2,2,2-trifluoroacetyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 18690038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).