9-(5-bromo-2,4-difluorophenyl)-9-azabicyclo[3.3.1]nonan-3-one

C14H14BrF2NO — CID 102855081

IUPAC9-(5-bromo-2,4-difluorophenyl)-9-azabicyclo[3.3.1]nonan-3-one
SMILESO=C1CC2CCCC(C1)N2c1cc(Br)c(F)cc1F
InChIInChI=1S/C14H14BrF2NO/c15-11-6-14(13(17)7-12(11)16)18-8-2-1-3-9(18)5-10(19)4-8/h6-9H,1-5H2
InChIKeyDZEITXPIXXMPDO-UHFFFAOYSA-N
MW330.17 g/mol
LogP3.82
Rot. Bonds1

About 9-(5-bromo-2,4-difluorophenyl)-9-azabicyclo[3.3.1]nonan-3-one

9-(5-bromo-2,4-difluorophenyl)-9-azabicyclo[3.3.1]nonan-3-one (PubChem CID 102855081) has the molecular formula C14H14BrF2NO and a molecular weight of 330.17 g/mol. Its IUPAC name is 9-(5-bromo-2,4-difluorophenyl)-9-azabicyclo[3.3.1]nonan-3-one.

Molecular Properties

Compound Name9-(5-bromo-2,4-difluorophenyl)-9-azabicyclo[3.3.1]nonan-3-one
PubChem CID102855081
Molecular FormulaC14H14BrF2NO
Molecular Weight330.17 g/mol
Exact Mass329.02
IUPAC Name9-(5-bromo-2,4-difluorophenyl)-9-azabicyclo[3.3.1]nonan-3-one
SMILESO=C1CC2CCCC(C1)N2c1cc(Br)c(F)cc1F
InChIInChI=1S/C14H14BrF2NO/c15-11-6-14(13(17)7-12(11)16)18-8-2-1-3-9(18)5-10(19)4-8/h6-9H,1-5H2
InChIKeyDZEITXPIXXMPDO-UHFFFAOYSA-N
XLogP3.82
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.17
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-(5-bromo-2,4-difluorophenyl)-9-azabicyclo[3.3.1]nonan-3-one?
The IUPAC name of 9-(5-bromo-2,4-difluorophenyl)-9-azabicyclo[3.3.1]nonan-3-one (CID 102855081) is 9-(5-bromo-2,4-difluorophenyl)-9-azabicyclo[3.3.1]nonan-3-one.
What is the SMILES notation for 9-(5-bromo-2,4-difluorophenyl)-9-azabicyclo[3.3.1]nonan-3-one?
The canonical SMILES for 9-(5-bromo-2,4-difluorophenyl)-9-azabicyclo[3.3.1]nonan-3-one is O=C1CC2CCCC(C1)N2c1cc(Br)c(F)cc1F.
What is the InChIKey of 9-(5-bromo-2,4-difluorophenyl)-9-azabicyclo[3.3.1]nonan-3-one?
The InChIKey is DZEITXPIXXMPDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrF2NO/c15-11-6-14(13(17)7-12(11)16)18-8-2-1-3-9(18)5-10(19)4-8/h6-9H,1-5H2.
What are the key properties of 9-(5-bromo-2,4-difluorophenyl)-9-azabicyclo[3.3.1]nonan-3-one?
9-(5-bromo-2,4-difluorophenyl)-9-azabicyclo[3.3.1]nonan-3-one has a molecular weight of 330.17 g/mol, XLogP of 3.82, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(5-bromo-2,4-difluorophenyl)-9-azabicyclo[3.3.1]nonan-3-one is sourced from PubChem (CID 102855081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).