carbon dioxide;spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-amine;2-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl-1-[5-(trifluoromethyl)-1-benzothiophen-2-yl]ethanone;thionyl dichloride;5-(trifluoromethyl)-1-benzothiophene;5-(trifluoromethyl)-1-benzothiophene-2-carbonyl chloride

C49H45Cl3F9N3O5S4 — CID 158920196

About carbon dioxide;spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-amine;2-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl-1-[5-(trifluoromethyl)-1-benzothiophen-2-yl]ethanone;thionyl dichloride;5-(trifluoromethyl)-1-benzothiophene;5-(trifluoromethyl)-1-benzothiophene-2-carbonyl chloride

carbon dioxide;spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-amine;2-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl-1-[5-(trifluoromethyl)-1-benzothiophen-2-yl]ethanone;thionyl dichloride;5-(trifluoromethyl)-1-benzothiophene;5-(trifluoromethyl)-1-benzothiophene-2-carbonyl chloride (PubChem CID 158920196) has the molecular formula C49H45Cl3F9N3O5S4 and a molecular weight of 1161.52 g/mol. Its IUPAC name is carbon dioxide;spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-amine;2-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl-1-[5-(trifluoromethyl)-1-benzothiophen-2-yl]ethanone;thionyl dichloride;5-(trifluoromethyl)-1-benzothiophene;5-(trifluoromethyl)-1-benzothiophene-2-carbonyl chloride.

Molecular Properties

• Compound Name: carbon dioxide;spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-amine;2-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl-1-[5-(trifluoromethyl)-1-benzothiophen-2-yl]ethanone;thionyl dichloride;5-(trifluoromethyl)-1-benzothiophene;5-(trifluoromethyl)-1-benzothiophene-2-carbonyl chloride
• PubChem CID: 158920196
• Molecular Formula: C49H45Cl3F9N3O5S4
• Molecular Weight: 1161.52 g/mol
• Exact Mass: 1159.12
• IUPAC Name: carbon dioxide;spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-amine;2-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl-1-[5-(trifluoromethyl)-1-benzothiophen-2-yl]ethanone;thionyl dichloride;5-(trifluoromethyl)-1-benzothiophene;5-(trifluoromethyl)-1-benzothiophene-2-carbonyl chloride
• SMILES: FC(F)(F)c1ccc2sccc2c1.NC1C2CCN(CC2)C12CC2.O=C(CC1C2CCN(CC2)C12CC2)c1cc2cc(C(F)(F)F)ccc2s1.O=C(Cl)c1cc2cc(C(F)(F)F)ccc2s1.O=C=O.O=S(Cl)Cl
• InChI: InChI=1S/C20H20F3NOS.C10H4ClF3OS.C9H5F3S.C9H16N2.CO2.Cl2OS/c21-20(22,23)14-1-2-17-13(9-14)10-18(26-17)16(25)11-15-12-3-7-24(8-4-12)19(15)5-6-19;11-9(15)8-4-5-3-6(10(12,13)14)1-2-7(5)16-8;10-9(11,12)7-1-2-8-6(5-7)3-4-13-8;10-8-7-1-5-11(6-2-7)9(8)3-4-9;2-1-3;1-4(2)3/h1-2,9-10,12,15H,3-8,11H2;1-4H;1-5H;7-8H,1-6,10H2
• InChIKey: JHSXDVVRRRLYRC-UHFFFAOYSA-N
• XLogP: 14.62
• TPSA: 117.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1161.52
LogP ≤ 5	14.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-amine;2-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl-1-[5-(trifluoromethyl)-1-benzothiophen-2-yl]ethanone;thionyl dichloride;5-(trifluoromethyl)-1-benzothiophene;5-(trifluoromethyl)-1-benzothiophene-2-carbonyl chloride?

The IUPAC name of carbon dioxide;spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-amine;2-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl-1-[5-(trifluoromethyl)-1-benzothiophen-2-yl]ethanone;thionyl dichloride;5-(trifluoromethyl)-1-benzothiophene;5-(trifluoromethyl)-1-benzothiophene-2-carbonyl chloride (CID 158920196) is carbon dioxide;spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-amine;2-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl-1-[5-(trifluoromethyl)-1-benzothiophen-2-yl]ethanone;thionyl dichloride;5-(trifluoromethyl)-1-benzothiophene;5-(trifluoromethyl)-1-benzothiophene-2-carbonyl chloride.

What is the SMILES notation for carbon dioxide;spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-amine;2-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl-1-[5-(trifluoromethyl)-1-benzothiophen-2-yl]ethanone;thionyl dichloride;5-(trifluoromethyl)-1-benzothiophene;5-(trifluoromethyl)-1-benzothiophene-2-carbonyl chloride?

The canonical SMILES for carbon dioxide;spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-amine;2-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl-1-[5-(trifluoromethyl)-1-benzothiophen-2-yl]ethanone;thionyl dichloride;5-(trifluoromethyl)-1-benzothiophene;5-(trifluoromethyl)-1-benzothiophene-2-carbonyl chloride is FC(F)(F)c1ccc2sccc2c1.NC1C2CCN(CC2)C12CC2.O=C(CC1C2CCN(CC2)C12CC2)c1cc2cc(C(F)(F)F)ccc2s1.O=C(Cl)c1cc2cc(C(F)(F)F)ccc2s1.O=C=O.O=S(Cl)Cl.

What is the InChIKey of carbon dioxide;spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-amine;2-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl-1-[5-(trifluoromethyl)-1-benzothiophen-2-yl]ethanone;thionyl dichloride;5-(trifluoromethyl)-1-benzothiophene;5-(trifluoromethyl)-1-benzothiophene-2-carbonyl chloride?

The InChIKey is JHSXDVVRRRLYRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3NOS.C10H4ClF3OS.C9H5F3S.C9H16N2.CO2.Cl2OS/c21-20(22,23)14-1-2-17-13(9-14)10-18(26-17)16(25)11-15-12-3-7-24(8-4-12)19(15)5-6-19;11-9(15)8-4-5-3-6(10(12,13)14)1-2-7(5)16-8;10-9(11,12)7-1-2-8-6(5-7)3-4-13-8;10-8-7-1-5-11(6-2-7)9(8)3-4-9;2-1-3;1-4(2)3/h1-2,9-10,12,15H,3-8,11H2;1-4H;1-5H;7-8H,1-6,10H2;;.

What are the key properties of carbon dioxide;spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-amine;2-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl-1-[5-(trifluoromethyl)-1-benzothiophen-2-yl]ethanone;thionyl dichloride;5-(trifluoromethyl)-1-benzothiophene;5-(trifluoromethyl)-1-benzothiophene-2-carbonyl chloride?

carbon dioxide;spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-amine;2-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl-1-[5-(trifluoromethyl)-1-benzothiophen-2-yl]ethanone;thionyl dichloride;5-(trifluoromethyl)-1-benzothiophene;5-(trifluoromethyl)-1-benzothiophene-2-carbonyl chloride has a molecular weight of 1161.52 g/mol, XLogP of 14.62, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for carbon dioxide;spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-amine;2-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl-1-[5-(trifluoromethyl)-1-benzothiophen-2-yl]ethanone;thionyl dichloride;5-(trifluoromethyl)-1-benzothiophene;5-(trifluoromethyl)-1-benzothiophene-2-carbonyl chloride is sourced from PubChem (CID 158920196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).