9-azabicyclo[3.3.1]nonan-3-yl-(2,3,5,6-tetrafluorophenyl)methanone

C15H15F4NO — CID 171941147

IUPAC9-azabicyclo[3.3.1]nonan-3-yl-(2,3,5,6-tetrafluorophenyl)methanone
SMILESO=C(c1c(F)c(F)cc(F)c1F)C1CC2CCCC(C1)N2
InChIInChI=1S/C15H15F4NO/c16-10-6-11(17)14(19)12(13(10)18)15(21)7-4-8-2-1-3-9(5-7)20-8/h6-9,20H,1-5H2
InChIKeyKBAROYIBWNYEML-UHFFFAOYSA-N
MW301.28 g/mol
LogP3.35
Rot. Bonds2

About 9-azabicyclo[3.3.1]nonan-3-yl-(2,3,5,6-tetrafluorophenyl)methanone

9-azabicyclo[3.3.1]nonan-3-yl-(2,3,5,6-tetrafluorophenyl)methanone (PubChem CID 171941147) has the molecular formula C15H15F4NO and a molecular weight of 301.28 g/mol. Its IUPAC name is 9-azabicyclo[3.3.1]nonan-3-yl-(2,3,5,6-tetrafluorophenyl)methanone.

Molecular Properties

Compound Name9-azabicyclo[3.3.1]nonan-3-yl-(2,3,5,6-tetrafluorophenyl)methanone
PubChem CID171941147
Molecular FormulaC15H15F4NO
Molecular Weight301.28 g/mol
Exact Mass301.11
IUPAC Name9-azabicyclo[3.3.1]nonan-3-yl-(2,3,5,6-tetrafluorophenyl)methanone
SMILESO=C(c1c(F)c(F)cc(F)c1F)C1CC2CCCC(C1)N2
InChIInChI=1S/C15H15F4NO/c16-10-6-11(17)14(19)12(13(10)18)15(21)7-4-8-2-1-3-9(5-7)20-8/h6-9,20H,1-5H2
InChIKeyKBAROYIBWNYEML-UHFFFAOYSA-N
XLogP3.35
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.28
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(9-azabicyclo[3.3.1]nonane-3-carbonyl)-4,5-difluorobenzonitrile
CID 171939832
9-azabicyclo[3.3.1]nonan-3-yl-[2-fluoro-5-(trifluoromethyl)phenyl]methanone
CID 171949519
8-azabicyclo[3.2.1]octan-3-yl-(2,4-difluoro-5-methylphenyl)methanone
CID 171947643
9-azabicyclo[3.3.1]nonan-3-yl-[2-fluoro-3-(trifluoromethyl)phenyl]methanone
CID 171949569
2-[4-(9-azabicyclo[3.3.1]nonane-3-carbonyl)-3-fluorophenyl]acetonitrile
CID 171940007
9-azabicyclo[3.3.1]nonan-3-yl-[3-(trifluoromethyl)phenyl]methanone
CID 171941494
8-azabicyclo[3.2.1]octan-3-yl-(2-fluoro-4-methylphenyl)methanone
CID 171944944
1-(9-azabicyclo[3.3.1]nonan-3-yl)-2-(4-fluoro-2-methylphenyl)ethanone
CID 171948121
anthracen-9-yl(8-azabicyclo[3.2.1]octan-3-yl)methanone
CID 171939049
9H-fluoren-9-ylmethyl 3-(2,3,5,6-tetrafluorobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171941151
(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(2,3,5,6-tetrafluorophenyl)methanone
CID 171941142
9-azabicyclo[3.3.1]nonan-3-yl-(4-ethylphenyl)methanone
CID 171944685

Frequently Asked Questions

What is the IUPAC name of 9-azabicyclo[3.3.1]nonan-3-yl-(2,3,5,6-tetrafluorophenyl)methanone?
The IUPAC name of 9-azabicyclo[3.3.1]nonan-3-yl-(2,3,5,6-tetrafluorophenyl)methanone (CID 171941147) is 9-azabicyclo[3.3.1]nonan-3-yl-(2,3,5,6-tetrafluorophenyl)methanone.
What is the SMILES notation for 9-azabicyclo[3.3.1]nonan-3-yl-(2,3,5,6-tetrafluorophenyl)methanone?
The canonical SMILES for 9-azabicyclo[3.3.1]nonan-3-yl-(2,3,5,6-tetrafluorophenyl)methanone is O=C(c1c(F)c(F)cc(F)c1F)C1CC2CCCC(C1)N2.
What is the InChIKey of 9-azabicyclo[3.3.1]nonan-3-yl-(2,3,5,6-tetrafluorophenyl)methanone?
The InChIKey is KBAROYIBWNYEML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F4NO/c16-10-6-11(17)14(19)12(13(10)18)15(21)7-4-8-2-1-3-9(5-7)20-8/h6-9,20H,1-5H2.
What are the key properties of 9-azabicyclo[3.3.1]nonan-3-yl-(2,3,5,6-tetrafluorophenyl)methanone?
9-azabicyclo[3.3.1]nonan-3-yl-(2,3,5,6-tetrafluorophenyl)methanone has a molecular weight of 301.28 g/mol, XLogP of 3.35, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-azabicyclo[3.3.1]nonan-3-yl-(2,3,5,6-tetrafluorophenyl)methanone is sourced from PubChem (CID 171941147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).