2-(4-bromo-2-fluorophenyl)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one

C16H19BrFNO2 — CID 24878242

IUPAC2-(4-bromo-2-fluorophenyl)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one
SMILESCC(C(=O)N1C2CCC1CC(O)C2)c1ccc(Br)cc1F
InChIInChI=1S/C16H19BrFNO2/c1-9(14-5-2-10(17)6-15(14)18)16(21)19-11-3-4-12(19)8-13(20)7-11/h2,5-6,9,11-13,20H,3-4,7-8H2,1H3
InChIKeyMLXDJHPJANVBFG-UHFFFAOYSA-N
MW356.24 g/mol
LogP3.21
Rot. Bonds2

About 2-(4-bromo-2-fluorophenyl)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one

2-(4-bromo-2-fluorophenyl)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one (PubChem CID 24878242) has the molecular formula C16H19BrFNO2 and a molecular weight of 356.24 g/mol. Its IUPAC name is 2-(4-bromo-2-fluorophenyl)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one.

Molecular Properties

Compound Name2-(4-bromo-2-fluorophenyl)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one
PubChem CID24878242
Molecular FormulaC16H19BrFNO2
Molecular Weight356.24 g/mol
Exact Mass355.06
IUPAC Name2-(4-bromo-2-fluorophenyl)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one
SMILESCC(C(=O)N1C2CCC1CC(O)C2)c1ccc(Br)cc1F
InChIInChI=1S/C16H19BrFNO2/c1-9(14-5-2-10(17)6-15(14)18)16(21)19-11-3-4-12(19)8-13(20)7-11/h2,5-6,9,11-13,20H,3-4,7-8H2,1H3
InChIKeyMLXDJHPJANVBFG-UHFFFAOYSA-N
XLogP3.21
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.24
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-fluorophenyl)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one?
The IUPAC name of 2-(4-bromo-2-fluorophenyl)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one (CID 24878242) is 2-(4-bromo-2-fluorophenyl)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one.
What is the SMILES notation for 2-(4-bromo-2-fluorophenyl)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one?
The canonical SMILES for 2-(4-bromo-2-fluorophenyl)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one is CC(C(=O)N1C2CCC1CC(O)C2)c1ccc(Br)cc1F.
What is the InChIKey of 2-(4-bromo-2-fluorophenyl)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one?
The InChIKey is MLXDJHPJANVBFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrFNO2/c1-9(14-5-2-10(17)6-15(14)18)16(21)19-11-3-4-12(19)8-13(20)7-11/h2,5-6,9,11-13,20H,3-4,7-8H2,1H3.
What are the key properties of 2-(4-bromo-2-fluorophenyl)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one?
2-(4-bromo-2-fluorophenyl)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one has a molecular weight of 356.24 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-fluorophenyl)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one is sourced from PubChem (CID 24878242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).