(7-methyl-8-azatetracyclo[8.6.0.01,6.011,16]hexadeca-11(16),12,14-trien-14-yl) trifluoromethanesulfonate;2-methylbutane

C22H32F3NO3S — CID 143136313

IUPAC(7-methyl-8-azatetracyclo[8.6.0.01,6.011,16]hexadeca-11(16),12,14-trien-14-yl) trifluoromethanesulfonate;2-methylbutane
SMILESCC1NCC2c3ccc(OS(=O)(=O)C(F)(F)F)cc3C23CCCCC13.CCC(C)C
InChIInChI=1S/C17H20F3NO3S.C5H12/c1-10-13-4-2-3-7-16(13)14-8-11(24-25(22,23)17(18,19)20)5-6-12(14)15(16)9-21-10;1-4-5(2)3/h5-6,8,10,13,15,21H,2-4,7,9H2,1H3;5H,4H2,1-3H3
InChIKeyATORXFFPXSDSLM-UHFFFAOYSA-N
MW447.56 g/mol
LogP5.48
Rot. Bonds3

About (7-methyl-8-azatetracyclo[8.6.0.01,6.011,16]hexadeca-11(16),12,14-trien-14-yl) trifluoromethanesulfonate;2-methylbutane

(7-methyl-8-azatetracyclo[8.6.0.01,6.011,16]hexadeca-11(16),12,14-trien-14-yl) trifluoromethanesulfonate;2-methylbutane (PubChem CID 143136313) has the molecular formula C22H32F3NO3S and a molecular weight of 447.56 g/mol. Its IUPAC name is (7-methyl-8-azatetracyclo[8.6.0.01,6.011,16]hexadeca-11(16),12,14-trien-14-yl) trifluoromethanesulfonate;2-methylbutane.

Molecular Properties

Compound Name(7-methyl-8-azatetracyclo[8.6.0.01,6.011,16]hexadeca-11(16),12,14-trien-14-yl) trifluoromethanesulfonate;2-methylbutane
PubChem CID143136313
Molecular FormulaC22H32F3NO3S
Molecular Weight447.56 g/mol
Exact Mass447.21
IUPAC Name(7-methyl-8-azatetracyclo[8.6.0.01,6.011,16]hexadeca-11(16),12,14-trien-14-yl) trifluoromethanesulfonate;2-methylbutane
SMILESCC1NCC2c3ccc(OS(=O)(=O)C(F)(F)F)cc3C23CCCCC13.CCC(C)C
InChIInChI=1S/C17H20F3NO3S.C5H12/c1-10-13-4-2-3-7-16(13)14-8-11(24-25(22,23)17(18,19)20)5-6-12(14)15(16)9-21-10;1-4-5(2)3/h5-6,8,10,13,15,21H,2-4,7,9H2,1H3;5H,4H2,1-3H3
InChIKeyATORXFFPXSDSLM-UHFFFAOYSA-N
XLogP5.48
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.56
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze (7-methyl-8-azatetracyclo[8.6.0.01,6.011,16]hexadeca-11(16),12,14-trien-14-yl) trifluoromethanesulfonate;2-methylbutane with MolForge

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Related Compounds

[8-(cyclopropylmethyl)-7-methyl-8-azatetracyclo[8.6.0.01,6.011,16]hexadeca-11(16),12,14-trien-14-yl] trifluoromethanesulfonate
CID 143136316
methylcyclopropane;7-methyl-14-phenylmethoxy-8-azatetracyclo[8.6.0.01,6.011,16]hexadeca-11(16),12,14-triene
CID 143136321
[(1S,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate
CID 134490421
(3-chloro-4-cyclohexylphenyl) trifluoromethanesulfonate
CID 10712369
[3-(2-ethyl-1-hydroxycyclohexyl)phenyl] trifluoromethanesulfonate
CID 58912078
[4-methyl-3-[1-methyl-2-(oxetan-3-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] trifluoromethanesulfonate
CID 145186932
[17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate
CID 59255003
(8-oxo-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl) trifluoromethanesulfonate
CID 118110415
(3-oxospiro[2H-isoindole-1,1'-cyclopropane]-5-yl) trifluoromethanesulfonate
CID 90385679
[(8R,9S,13S,14S,16S)-16-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate
CID 10093577
2-[4-[4-(trifluoromethylsulfonyloxy)phenyl]cyclohexyl]butanoic acid
CID 87131570
[7-(aminomethyl)-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl] trifluoromethanesulfonate
CID 87486966

Frequently Asked Questions

What is the IUPAC name of (7-methyl-8-azatetracyclo[8.6.0.01,6.011,16]hexadeca-11(16),12,14-trien-14-yl) trifluoromethanesulfonate;2-methylbutane?
The IUPAC name of (7-methyl-8-azatetracyclo[8.6.0.01,6.011,16]hexadeca-11(16),12,14-trien-14-yl) trifluoromethanesulfonate;2-methylbutane (CID 143136313) is (7-methyl-8-azatetracyclo[8.6.0.01,6.011,16]hexadeca-11(16),12,14-trien-14-yl) trifluoromethanesulfonate;2-methylbutane.
What is the SMILES notation for (7-methyl-8-azatetracyclo[8.6.0.01,6.011,16]hexadeca-11(16),12,14-trien-14-yl) trifluoromethanesulfonate;2-methylbutane?
The canonical SMILES for (7-methyl-8-azatetracyclo[8.6.0.01,6.011,16]hexadeca-11(16),12,14-trien-14-yl) trifluoromethanesulfonate;2-methylbutane is CC1NCC2c3ccc(OS(=O)(=O)C(F)(F)F)cc3C23CCCCC13.CCC(C)C.
What is the InChIKey of (7-methyl-8-azatetracyclo[8.6.0.01,6.011,16]hexadeca-11(16),12,14-trien-14-yl) trifluoromethanesulfonate;2-methylbutane?
The InChIKey is ATORXFFPXSDSLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3NO3S.C5H12/c1-10-13-4-2-3-7-16(13)14-8-11(24-25(22,23)17(18,19)20)5-6-12(14)15(16)9-21-10;1-4-5(2)3/h5-6,8,10,13,15,21H,2-4,7,9H2,1H3;5H,4H2,1-3H3.
What are the key properties of (7-methyl-8-azatetracyclo[8.6.0.01,6.011,16]hexadeca-11(16),12,14-trien-14-yl) trifluoromethanesulfonate;2-methylbutane?
(7-methyl-8-azatetracyclo[8.6.0.01,6.011,16]hexadeca-11(16),12,14-trien-14-yl) trifluoromethanesulfonate;2-methylbutane has a molecular weight of 447.56 g/mol, XLogP of 5.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-8-azatetracyclo[8.6.0.01,6.011,16]hexadeca-11(16),12,14-trien-14-yl) trifluoromethanesulfonate;2-methylbutane is sourced from PubChem (CID 143136313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).