ethane;[8-methyl-3-(2,2,2-trifluoroacetyl)-2,4,5,6-tetrahydro-1H-3-benzazocin-7-yl] trifluoromethanesulfonate

C17H21F6NO4S — CID 143422817

IUPACethane;[8-methyl-3-(2,2,2-trifluoroacetyl)-2,4,5,6-tetrahydro-1H-3-benzazocin-7-yl] trifluoromethanesulfonate
SMILESCC.Cc1ccc2c(c1OS(=O)(=O)C(F)(F)F)CCCN(C(=O)C(F)(F)F)CC2
InChIInChI=1S/C15H15F6NO4S.C2H6/c1-9-4-5-10-6-8-22(13(23)14(16,17)18)7-2-3-11(10)12(9)26-27(24,25)15(19,20)21;1-2/h4-5H,2-3,6-8H2,1H3;1-2H3
InChIKeyOEQMFELCDQEKCN-UHFFFAOYSA-N
MW449.41 g/mol
LogP4.13
Rot. Bonds2

About ethane;[8-methyl-3-(2,2,2-trifluoroacetyl)-2,4,5,6-tetrahydro-1H-3-benzazocin-7-yl] trifluoromethanesulfonate

ethane;[8-methyl-3-(2,2,2-trifluoroacetyl)-2,4,5,6-tetrahydro-1H-3-benzazocin-7-yl] trifluoromethanesulfonate (PubChem CID 143422817) has the molecular formula C17H21F6NO4S and a molecular weight of 449.41 g/mol. Its IUPAC name is ethane;[8-methyl-3-(2,2,2-trifluoroacetyl)-2,4,5,6-tetrahydro-1H-3-benzazocin-7-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Nameethane;[8-methyl-3-(2,2,2-trifluoroacetyl)-2,4,5,6-tetrahydro-1H-3-benzazocin-7-yl] trifluoromethanesulfonate
PubChem CID143422817
Molecular FormulaC17H21F6NO4S
Molecular Weight449.41 g/mol
Exact Mass449.11
IUPAC Nameethane;[8-methyl-3-(2,2,2-trifluoroacetyl)-2,4,5,6-tetrahydro-1H-3-benzazocin-7-yl] trifluoromethanesulfonate
SMILESCC.Cc1ccc2c(c1OS(=O)(=O)C(F)(F)F)CCCN(C(=O)C(F)(F)F)CC2
InChIInChI=1S/C15H15F6NO4S.C2H6/c1-9-4-5-10-6-8-22(13(23)14(16,17)18)7-2-3-11(10)12(9)26-27(24,25)15(19,20)21;1-2/h4-5H,2-3,6-8H2,1H3;1-2H3
InChIKeyOEQMFELCDQEKCN-UHFFFAOYSA-N
XLogP4.13
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.41
LogP ≤ 54.13
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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Related Compounds

ethane;2,2,2-trifluoro-1-(7-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
CID 143691363
(4-methyl-2,3-dihydro-1H-inden-5-yl) trifluoromethanesulfonate
CID 143804560
5-methyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-8-sulfonamide
CID 18348489
1-(7-chloro-6-hydroxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone
CID 58757109
tert-butyl 7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 21250582
(7-methyl-2,3-dihydro-1H-inden-4-yl) trifluoromethanesulfonate
CID 88936828
1-(6-chloro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone
CID 161249752
methyl 2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 58959738
tert-butyl 2-(trifluoromethylsulfonyloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate
CID 58006403
(2,5-dimethylnaphthalen-1-yl) trifluoromethanesulfonate
CID 135045416
5-methyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-8-sulfinate
CID 91369268
(3-methoxy-2,6-dimethylphenyl) trifluoromethanesulfonate
CID 86674164

Frequently Asked Questions

What is the IUPAC name of ethane;[8-methyl-3-(2,2,2-trifluoroacetyl)-2,4,5,6-tetrahydro-1H-3-benzazocin-7-yl] trifluoromethanesulfonate?
The IUPAC name of ethane;[8-methyl-3-(2,2,2-trifluoroacetyl)-2,4,5,6-tetrahydro-1H-3-benzazocin-7-yl] trifluoromethanesulfonate (CID 143422817) is ethane;[8-methyl-3-(2,2,2-trifluoroacetyl)-2,4,5,6-tetrahydro-1H-3-benzazocin-7-yl] trifluoromethanesulfonate.
What is the SMILES notation for ethane;[8-methyl-3-(2,2,2-trifluoroacetyl)-2,4,5,6-tetrahydro-1H-3-benzazocin-7-yl] trifluoromethanesulfonate?
The canonical SMILES for ethane;[8-methyl-3-(2,2,2-trifluoroacetyl)-2,4,5,6-tetrahydro-1H-3-benzazocin-7-yl] trifluoromethanesulfonate is CC.Cc1ccc2c(c1OS(=O)(=O)C(F)(F)F)CCCN(C(=O)C(F)(F)F)CC2.
What is the InChIKey of ethane;[8-methyl-3-(2,2,2-trifluoroacetyl)-2,4,5,6-tetrahydro-1H-3-benzazocin-7-yl] trifluoromethanesulfonate?
The InChIKey is OEQMFELCDQEKCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F6NO4S.C2H6/c1-9-4-5-10-6-8-22(13(23)14(16,17)18)7-2-3-11(10)12(9)26-27(24,25)15(19,20)21;1-2/h4-5H,2-3,6-8H2,1H3;1-2H3.
What are the key properties of ethane;[8-methyl-3-(2,2,2-trifluoroacetyl)-2,4,5,6-tetrahydro-1H-3-benzazocin-7-yl] trifluoromethanesulfonate?
ethane;[8-methyl-3-(2,2,2-trifluoroacetyl)-2,4,5,6-tetrahydro-1H-3-benzazocin-7-yl] trifluoromethanesulfonate has a molecular weight of 449.41 g/mol, XLogP of 4.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[8-methyl-3-(2,2,2-trifluoroacetyl)-2,4,5,6-tetrahydro-1H-3-benzazocin-7-yl] trifluoromethanesulfonate is sourced from PubChem (CID 143422817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).