7-(3-bromophenyl)-9-[4-(trifluoromethyl)phenyl]sulfonyl-9-azabicyclo[3.3.1]nonan-3-one

C21H19BrF3NO3S — CID 67303216

IUPAC7-(3-bromophenyl)-9-[4-(trifluoromethyl)phenyl]sulfonyl-9-azabicyclo[3.3.1]nonan-3-one
SMILESO=C1CC2CC(c3cccc(Br)c3)CC(C1)N2S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H19BrF3NO3S/c22-16-3-1-2-13(8-16)14-9-17-11-19(27)12-18(10-14)26(17)30(28,29)20-6-4-15(5-7-20)21(23,24)25/h1-8,14,17-18H,9-12H2
InChIKeyXYMBUTWIFVYHEX-UHFFFAOYSA-N
MW502.35 g/mol
LogP5.14
Rot. Bonds3

About 7-(3-bromophenyl)-9-[4-(trifluoromethyl)phenyl]sulfonyl-9-azabicyclo[3.3.1]nonan-3-one

7-(3-bromophenyl)-9-[4-(trifluoromethyl)phenyl]sulfonyl-9-azabicyclo[3.3.1]nonan-3-one (PubChem CID 67303216) has the molecular formula C21H19BrF3NO3S and a molecular weight of 502.35 g/mol. Its IUPAC name is 7-(3-bromophenyl)-9-[4-(trifluoromethyl)phenyl]sulfonyl-9-azabicyclo[3.3.1]nonan-3-one.

Molecular Properties

Compound Name7-(3-bromophenyl)-9-[4-(trifluoromethyl)phenyl]sulfonyl-9-azabicyclo[3.3.1]nonan-3-one
PubChem CID67303216
Molecular FormulaC21H19BrF3NO3S
Molecular Weight502.35 g/mol
Exact Mass501.02
IUPAC Name7-(3-bromophenyl)-9-[4-(trifluoromethyl)phenyl]sulfonyl-9-azabicyclo[3.3.1]nonan-3-one
SMILESO=C1CC2CC(c3cccc(Br)c3)CC(C1)N2S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H19BrF3NO3S/c22-16-3-1-2-13(8-16)14-9-17-11-19(27)12-18(10-14)26(17)30(28,29)20-6-4-15(5-7-20)21(23,24)25/h1-8,14,17-18H,9-12H2
InChIKeyXYMBUTWIFVYHEX-UHFFFAOYSA-N
XLogP5.14
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.35
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-(3-bromophenyl)-9-[4-(trifluoromethyl)phenyl]sulfonyl-9-azabicyclo[3.3.1]nonan-3-one?
The IUPAC name of 7-(3-bromophenyl)-9-[4-(trifluoromethyl)phenyl]sulfonyl-9-azabicyclo[3.3.1]nonan-3-one (CID 67303216) is 7-(3-bromophenyl)-9-[4-(trifluoromethyl)phenyl]sulfonyl-9-azabicyclo[3.3.1]nonan-3-one.
What is the SMILES notation for 7-(3-bromophenyl)-9-[4-(trifluoromethyl)phenyl]sulfonyl-9-azabicyclo[3.3.1]nonan-3-one?
The canonical SMILES for 7-(3-bromophenyl)-9-[4-(trifluoromethyl)phenyl]sulfonyl-9-azabicyclo[3.3.1]nonan-3-one is O=C1CC2CC(c3cccc(Br)c3)CC(C1)N2S(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 7-(3-bromophenyl)-9-[4-(trifluoromethyl)phenyl]sulfonyl-9-azabicyclo[3.3.1]nonan-3-one?
The InChIKey is XYMBUTWIFVYHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrF3NO3S/c22-16-3-1-2-13(8-16)14-9-17-11-19(27)12-18(10-14)26(17)30(28,29)20-6-4-15(5-7-20)21(23,24)25/h1-8,14,17-18H,9-12H2.
What are the key properties of 7-(3-bromophenyl)-9-[4-(trifluoromethyl)phenyl]sulfonyl-9-azabicyclo[3.3.1]nonan-3-one?
7-(3-bromophenyl)-9-[4-(trifluoromethyl)phenyl]sulfonyl-9-azabicyclo[3.3.1]nonan-3-one has a molecular weight of 502.35 g/mol, XLogP of 5.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-bromophenyl)-9-[4-(trifluoromethyl)phenyl]sulfonyl-9-azabicyclo[3.3.1]nonan-3-one is sourced from PubChem (CID 67303216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).