(3-formyl-1,2,4,5-tetrahydro-3-benzazepin-6-yl) trifluoromethanesulfonate

C12H12F3NO4S — CID 143097646

IUPAC(3-formyl-1,2,4,5-tetrahydro-3-benzazepin-6-yl) trifluoromethanesulfonate
SMILESO=CN1CCc2cccc(OS(=O)(=O)C(F)(F)F)c2CC1
InChIInChI=1S/C12H12F3NO4S/c13-12(14,15)21(18,19)20-11-3-1-2-9-4-6-16(8-17)7-5-10(9)11/h1-3,8H,4-7H2
InChIKeyDBZLZSHVNLARIC-UHFFFAOYSA-N
MW323.29 g/mol
LogP1.47
Rot. Bonds3

About (3-formyl-1,2,4,5-tetrahydro-3-benzazepin-6-yl) trifluoromethanesulfonate

(3-formyl-1,2,4,5-tetrahydro-3-benzazepin-6-yl) trifluoromethanesulfonate (PubChem CID 143097646) has the molecular formula C12H12F3NO4S and a molecular weight of 323.29 g/mol. Its IUPAC name is (3-formyl-1,2,4,5-tetrahydro-3-benzazepin-6-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(3-formyl-1,2,4,5-tetrahydro-3-benzazepin-6-yl) trifluoromethanesulfonate
PubChem CID143097646
Molecular FormulaC12H12F3NO4S
Molecular Weight323.29 g/mol
Exact Mass323.04
IUPAC Name(3-formyl-1,2,4,5-tetrahydro-3-benzazepin-6-yl) trifluoromethanesulfonate
SMILESO=CN1CCc2cccc(OS(=O)(=O)C(F)(F)F)c2CC1
InChIInChI=1S/C12H12F3NO4S/c13-12(14,15)21(18,19)20-11-3-1-2-9-4-6-16(8-17)7-5-10(9)11/h1-3,8H,4-7H2
InChIKeyDBZLZSHVNLARIC-UHFFFAOYSA-N
XLogP1.47
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.29
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-formyl-1,2,4,5-tetrahydro-3-benzazepin-6-yl) trifluoromethanesulfonate?
The IUPAC name of (3-formyl-1,2,4,5-tetrahydro-3-benzazepin-6-yl) trifluoromethanesulfonate (CID 143097646) is (3-formyl-1,2,4,5-tetrahydro-3-benzazepin-6-yl) trifluoromethanesulfonate.
What is the SMILES notation for (3-formyl-1,2,4,5-tetrahydro-3-benzazepin-6-yl) trifluoromethanesulfonate?
The canonical SMILES for (3-formyl-1,2,4,5-tetrahydro-3-benzazepin-6-yl) trifluoromethanesulfonate is O=CN1CCc2cccc(OS(=O)(=O)C(F)(F)F)c2CC1.
What is the InChIKey of (3-formyl-1,2,4,5-tetrahydro-3-benzazepin-6-yl) trifluoromethanesulfonate?
The InChIKey is DBZLZSHVNLARIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO4S/c13-12(14,15)21(18,19)20-11-3-1-2-9-4-6-16(8-17)7-5-10(9)11/h1-3,8H,4-7H2.
What are the key properties of (3-formyl-1,2,4,5-tetrahydro-3-benzazepin-6-yl) trifluoromethanesulfonate?
(3-formyl-1,2,4,5-tetrahydro-3-benzazepin-6-yl) trifluoromethanesulfonate has a molecular weight of 323.29 g/mol, XLogP of 1.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-formyl-1,2,4,5-tetrahydro-3-benzazepin-6-yl) trifluoromethanesulfonate is sourced from PubChem (CID 143097646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).