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

C14H15F6NO4S — CID 143097645

IUPAC(3-formyl-1,2,4,5-tetrahydro-3-benzazepin-6-yl) trifluoromethanesulfonate;1,1,1-trifluoroethane
SMILESCC(F)(F)F.O=CN1CCc2cccc(OS(=O)(=O)C(F)(F)F)c2CC1
InChIInChI=1S/C12H12F3NO4S.C2H3F3/c13-12(14,15)21(18,19)20-11-3-1-2-9-4-6-16(8-17)7-5-10(9)11;1-2(3,4)5/h1-3,8H,4-7H2;1H3
InChIKeyCVBVXYDFSCMOSV-UHFFFAOYSA-N
MW407.33 g/mol
LogP3.04
Rot. Bonds3

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

(3-formyl-1,2,4,5-tetrahydro-3-benzazepin-6-yl) trifluoromethanesulfonate;1,1,1-trifluoroethane (PubChem CID 143097645) has the molecular formula C14H15F6NO4S and a molecular weight of 407.33 g/mol. Its IUPAC name is (3-formyl-1,2,4,5-tetrahydro-3-benzazepin-6-yl) trifluoromethanesulfonate;1,1,1-trifluoroethane.

Molecular Properties

Compound Name(3-formyl-1,2,4,5-tetrahydro-3-benzazepin-6-yl) trifluoromethanesulfonate;1,1,1-trifluoroethane
PubChem CID143097645
Molecular FormulaC14H15F6NO4S
Molecular Weight407.33 g/mol
Exact Mass407.06
IUPAC Name(3-formyl-1,2,4,5-tetrahydro-3-benzazepin-6-yl) trifluoromethanesulfonate;1,1,1-trifluoroethane
SMILESCC(F)(F)F.O=CN1CCc2cccc(OS(=O)(=O)C(F)(F)F)c2CC1
InChIInChI=1S/C12H12F3NO4S.C2H3F3/c13-12(14,15)21(18,19)20-11-3-1-2-9-4-6-16(8-17)7-5-10(9)11;1-2(3,4)5/h1-3,8H,4-7H2;1H3
InChIKeyCVBVXYDFSCMOSV-UHFFFAOYSA-N
XLogP3.04
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.33
LogP ≤ 53.04
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;1,1,1-trifluoroethane?
The IUPAC name of (3-formyl-1,2,4,5-tetrahydro-3-benzazepin-6-yl) trifluoromethanesulfonate;1,1,1-trifluoroethane (CID 143097645) is (3-formyl-1,2,4,5-tetrahydro-3-benzazepin-6-yl) trifluoromethanesulfonate;1,1,1-trifluoroethane.
What is the SMILES notation for (3-formyl-1,2,4,5-tetrahydro-3-benzazepin-6-yl) trifluoromethanesulfonate;1,1,1-trifluoroethane?
The canonical SMILES for (3-formyl-1,2,4,5-tetrahydro-3-benzazepin-6-yl) trifluoromethanesulfonate;1,1,1-trifluoroethane is CC(F)(F)F.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;1,1,1-trifluoroethane?
The InChIKey is CVBVXYDFSCMOSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO4S.C2H3F3/c13-12(14,15)21(18,19)20-11-3-1-2-9-4-6-16(8-17)7-5-10(9)11;1-2(3,4)5/h1-3,8H,4-7H2;1H3.
What are the key properties of (3-formyl-1,2,4,5-tetrahydro-3-benzazepin-6-yl) trifluoromethanesulfonate;1,1,1-trifluoroethane?
(3-formyl-1,2,4,5-tetrahydro-3-benzazepin-6-yl) trifluoromethanesulfonate;1,1,1-trifluoroethane has a molecular weight of 407.33 g/mol, XLogP of 3.04, 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;1,1,1-trifluoroethane is sourced from PubChem (CID 143097645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).