1-(5'-bromospiro[pyrrolidine-2,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene]-1-yl)-2,2,2-trifluoroethanone

C20H17BrF3NO — CID 54144648

IUPAC1-(5'-bromospiro[pyrrolidine-2,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene]-1-yl)-2,2,2-trifluoroethanone
SMILESO=C(N1CCCC12c1ccccc1CCc1ccc(Br)cc12)C(F)(F)F
InChIInChI=1S/C20H17BrF3NO/c21-15-9-8-14-7-6-13-4-1-2-5-16(13)19(17(14)12-15)10-3-11-25(19)18(26)20(22,23)24/h1-2,4-5,8-9,12H,3,6-7,10-11H2
InChIKeyODMNSIXSCAUEIV-UHFFFAOYSA-N
MW424.26 g/mol
LogP4.98
Rot. Bonds

About 1-(5'-bromospiro[pyrrolidine-2,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene]-1-yl)-2,2,2-trifluoroethanone

1-(5'-bromospiro[pyrrolidine-2,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene]-1-yl)-2,2,2-trifluoroethanone (PubChem CID 54144648) has the molecular formula C20H17BrF3NO and a molecular weight of 424.26 g/mol. Its IUPAC name is 1-(5'-bromospiro[pyrrolidine-2,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene]-1-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(5'-bromospiro[pyrrolidine-2,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene]-1-yl)-2,2,2-trifluoroethanone
PubChem CID54144648
Molecular FormulaC20H17BrF3NO
Molecular Weight424.26 g/mol
Exact Mass423.04
IUPAC Name1-(5'-bromospiro[pyrrolidine-2,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene]-1-yl)-2,2,2-trifluoroethanone
SMILESO=C(N1CCCC12c1ccccc1CCc1ccc(Br)cc12)C(F)(F)F
InChIInChI=1S/C20H17BrF3NO/c21-15-9-8-14-7-6-13-4-1-2-5-16(13)19(17(14)12-15)10-3-11-25(19)18(26)20(22,23)24/h1-2,4-5,8-9,12H,3,6-7,10-11H2
InChIKeyODMNSIXSCAUEIV-UHFFFAOYSA-N
XLogP4.98
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.26
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-(5'-bromospiro[pyrrolidine-2,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene]-1-yl)-2,2,2-trifluoroethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(5'-bromospiro[pyrrolidine-2,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene]-1-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(5'-bromospiro[pyrrolidine-2,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene]-1-yl)-2,2,2-trifluoroethanone (CID 54144648) is 1-(5'-bromospiro[pyrrolidine-2,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene]-1-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(5'-bromospiro[pyrrolidine-2,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene]-1-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(5'-bromospiro[pyrrolidine-2,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene]-1-yl)-2,2,2-trifluoroethanone is O=C(N1CCCC12c1ccccc1CCc1ccc(Br)cc12)C(F)(F)F.
What is the InChIKey of 1-(5'-bromospiro[pyrrolidine-2,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene]-1-yl)-2,2,2-trifluoroethanone?
The InChIKey is ODMNSIXSCAUEIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrF3NO/c21-15-9-8-14-7-6-13-4-1-2-5-16(13)19(17(14)12-15)10-3-11-25(19)18(26)20(22,23)24/h1-2,4-5,8-9,12H,3,6-7,10-11H2.
What are the key properties of 1-(5'-bromospiro[pyrrolidine-2,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene]-1-yl)-2,2,2-trifluoroethanone?
1-(5'-bromospiro[pyrrolidine-2,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene]-1-yl)-2,2,2-trifluoroethanone has a molecular weight of 424.26 g/mol, XLogP of 4.98, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5'-bromospiro[pyrrolidine-2,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene]-1-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 54144648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).