[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-6-yl] trifluoromethanesulfonate

C13H11F6NO4S — CID 22219607

IUPAC[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-6-yl] trifluoromethanesulfonate
SMILESO=C(N1CCc2cccc(OS(=O)(=O)C(F)(F)F)c2CC1)C(F)(F)F
InChIInChI=1S/C13H11F6NO4S/c14-12(15,16)11(21)20-6-4-8-2-1-3-10(9(8)5-7-20)24-25(22,23)13(17,18)19/h1-3H,4-7H2
InChIKeyHIFYAZFGFVDKQQ-UHFFFAOYSA-N
MW391.29 g/mol
LogP2.40
Rot. Bonds2

About [3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-6-yl] trifluoromethanesulfonate

[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-6-yl] trifluoromethanesulfonate (PubChem CID 22219607) has the molecular formula C13H11F6NO4S and a molecular weight of 391.29 g/mol. Its IUPAC name is [3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-6-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-6-yl] trifluoromethanesulfonate
PubChem CID22219607
Molecular FormulaC13H11F6NO4S
Molecular Weight391.29 g/mol
Exact Mass391.03
IUPAC Name[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-6-yl] trifluoromethanesulfonate
SMILESO=C(N1CCc2cccc(OS(=O)(=O)C(F)(F)F)c2CC1)C(F)(F)F
InChIInChI=1S/C13H11F6NO4S/c14-12(15,16)11(21)20-6-4-8-2-1-3-10(9(8)5-7-20)24-25(22,23)13(17,18)19/h1-3H,4-7H2
InChIKeyHIFYAZFGFVDKQQ-UHFFFAOYSA-N
XLogP2.40
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.29
LogP ≤ 52.40
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 [3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-6-yl] trifluoromethanesulfonate?
The IUPAC name of [3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-6-yl] trifluoromethanesulfonate (CID 22219607) is [3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-6-yl] trifluoromethanesulfonate.
What is the SMILES notation for [3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-6-yl] trifluoromethanesulfonate?
The canonical SMILES for [3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-6-yl] trifluoromethanesulfonate is O=C(N1CCc2cccc(OS(=O)(=O)C(F)(F)F)c2CC1)C(F)(F)F.
What is the InChIKey of [3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-6-yl] trifluoromethanesulfonate?
The InChIKey is HIFYAZFGFVDKQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F6NO4S/c14-12(15,16)11(21)20-6-4-8-2-1-3-10(9(8)5-7-20)24-25(22,23)13(17,18)19/h1-3H,4-7H2.
What are the key properties of [3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-6-yl] trifluoromethanesulfonate?
[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-6-yl] trifluoromethanesulfonate has a molecular weight of 391.29 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-6-yl] trifluoromethanesulfonate is sourced from PubChem (CID 22219607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).