tert-butyl 7-(trifluoromethylsulfonyloxy)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate

C16H20F3NO5S — CID 18173281

IUPACtert-butyl 7-(trifluoromethylsulfonyloxy)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2ccc(OS(=O)(=O)C(F)(F)F)cc2CC1
InChIInChI=1S/C16H20F3NO5S/c1-15(2,3)24-14(21)20-8-6-11-4-5-13(10-12(11)7-9-20)25-26(22,23)16(17,18)19/h4-5,10H,6-9H2,1-3H3
InChIKeyVCTDATYXNFCUDJ-UHFFFAOYSA-N
MW395.40 g/mol
LogP3.25
Rot. Bonds2

About tert-butyl 7-(trifluoromethylsulfonyloxy)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate

tert-butyl 7-(trifluoromethylsulfonyloxy)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate (PubChem CID 18173281) has the molecular formula C16H20F3NO5S and a molecular weight of 395.40 g/mol. Its IUPAC name is tert-butyl 7-(trifluoromethylsulfonyloxy)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(trifluoromethylsulfonyloxy)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
PubChem CID18173281
Molecular FormulaC16H20F3NO5S
Molecular Weight395.40 g/mol
Exact Mass395.10
IUPAC Nametert-butyl 7-(trifluoromethylsulfonyloxy)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2ccc(OS(=O)(=O)C(F)(F)F)cc2CC1
InChIInChI=1S/C16H20F3NO5S/c1-15(2,3)24-14(21)20-8-6-11-4-5-13(10-12(11)7-9-20)25-26(22,23)16(17,18)19/h4-5,10H,6-9H2,1-3H3
InChIKeyVCTDATYXNFCUDJ-UHFFFAOYSA-N
XLogP3.25
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.40
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 tert-butyl 7-(trifluoromethylsulfonyloxy)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The IUPAC name of tert-butyl 7-(trifluoromethylsulfonyloxy)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate (CID 18173281) is tert-butyl 7-(trifluoromethylsulfonyloxy)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate.
What is the SMILES notation for tert-butyl 7-(trifluoromethylsulfonyloxy)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The canonical SMILES for tert-butyl 7-(trifluoromethylsulfonyloxy)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate is CC(C)(C)OC(=O)N1CCc2ccc(OS(=O)(=O)C(F)(F)F)cc2CC1.
What is the InChIKey of tert-butyl 7-(trifluoromethylsulfonyloxy)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The InChIKey is VCTDATYXNFCUDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3NO5S/c1-15(2,3)24-14(21)20-8-6-11-4-5-13(10-12(11)7-9-20)25-26(22,23)16(17,18)19/h4-5,10H,6-9H2,1-3H3.
What are the key properties of tert-butyl 7-(trifluoromethylsulfonyloxy)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
tert-butyl 7-(trifluoromethylsulfonyloxy)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate has a molecular weight of 395.40 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(trifluoromethylsulfonyloxy)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate is sourced from PubChem (CID 18173281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).