4-bromo-3-fluoro-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide

C16H20BrFN2O — CID 65472784

IUPAC4-bromo-3-fluoro-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide
SMILESCN1C2CCCC1CC(NC(=O)c1ccc(Br)c(F)c1)C2
InChIInChI=1S/C16H20BrFN2O/c1-20-12-3-2-4-13(20)9-11(8-12)19-16(21)10-5-6-14(17)15(18)7-10/h5-7,11-13H,2-4,8-9H2,1H3,(H,19,21)
InChIKeyPUOKXSNHKKNJPC-UHFFFAOYSA-N
MW355.25 g/mol
LogP3.33
Rot. Bonds2

About 4-bromo-3-fluoro-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide

4-bromo-3-fluoro-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide (PubChem CID 65472784) has the molecular formula C16H20BrFN2O and a molecular weight of 355.25 g/mol. Its IUPAC name is 4-bromo-3-fluoro-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide.

Molecular Properties

Compound Name4-bromo-3-fluoro-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide
PubChem CID65472784
Molecular FormulaC16H20BrFN2O
Molecular Weight355.25 g/mol
Exact Mass354.07
IUPAC Name4-bromo-3-fluoro-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide
SMILESCN1C2CCCC1CC(NC(=O)c1ccc(Br)c(F)c1)C2
InChIInChI=1S/C16H20BrFN2O/c1-20-12-3-2-4-13(20)9-11(8-12)19-16(21)10-5-6-14(17)15(18)7-10/h5-7,11-13H,2-4,8-9H2,1H3,(H,19,21)
InChIKeyPUOKXSNHKKNJPC-UHFFFAOYSA-N
XLogP3.33
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.25
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-3-chloro-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide
CID 80998387
4-fluoro-3-methyl-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide
CID 65470275
3-bromo-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide
CID 65470115
4-bromo-3-fluoro-N-(1-methylpiperidin-3-yl)benzamide
CID 47422175
4-bromo-3-fluoro-N-[4-(methylamino)cyclohexyl]benzamide
CID 79110825
4-methyl-N-[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
CID 139083931
4-bromo-N-(1-cyclobutylethyl)-3-fluorobenzamide
CID 115769071
4-bromo-3-fluoro-N-piperidin-4-ylbenzamide;hydrochloride
CID 119386400
4-(aminomethyl)-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide;dihydrochloride
CID 119892080
N-(azepan-4-yl)-4-bromo-3-fluorobenzamide
CID 105059141
3-(chloromethyl)-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide
CID 65470268
4-bromo-2-hydroxy-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide
CID 65471077

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-fluoro-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide?
The IUPAC name of 4-bromo-3-fluoro-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide (CID 65472784) is 4-bromo-3-fluoro-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide.
What is the SMILES notation for 4-bromo-3-fluoro-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide?
The canonical SMILES for 4-bromo-3-fluoro-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide is CN1C2CCCC1CC(NC(=O)c1ccc(Br)c(F)c1)C2.
What is the InChIKey of 4-bromo-3-fluoro-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide?
The InChIKey is PUOKXSNHKKNJPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrFN2O/c1-20-12-3-2-4-13(20)9-11(8-12)19-16(21)10-5-6-14(17)15(18)7-10/h5-7,11-13H,2-4,8-9H2,1H3,(H,19,21).
What are the key properties of 4-bromo-3-fluoro-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide?
4-bromo-3-fluoro-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide has a molecular weight of 355.25 g/mol, XLogP of 3.33, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-fluoro-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide is sourced from PubChem (CID 65472784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).