6-fluoro-1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)hexan-1-one

C15H26FNO — CID 171938024

IUPAC6-fluoro-1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)hexan-1-one
SMILESCN1C2CCCC1CC(C(=O)CCCCCF)C2
InChIInChI=1S/C15H26FNO/c1-17-13-6-5-7-14(17)11-12(10-13)15(18)8-3-2-4-9-16/h12-14H,2-11H2,1H3
InChIKeyIPJDWXVUTAFELV-UHFFFAOYSA-N
MW255.38 g/mol
LogP3.35
Rot. Bonds6

About 6-fluoro-1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)hexan-1-one

6-fluoro-1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)hexan-1-one (PubChem CID 171938024) has the molecular formula C15H26FNO and a molecular weight of 255.38 g/mol. Its IUPAC name is 6-fluoro-1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)hexan-1-one.

Molecular Properties

Compound Name6-fluoro-1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)hexan-1-one
PubChem CID171938024
Molecular FormulaC15H26FNO
Molecular Weight255.38 g/mol
Exact Mass255.20
IUPAC Name6-fluoro-1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)hexan-1-one
SMILESCN1C2CCCC1CC(C(=O)CCCCCF)C2
InChIInChI=1S/C15H26FNO/c1-17-13-6-5-7-14(17)11-12(10-13)15(18)8-3-2-4-9-16/h12-14H,2-11H2,1H3
InChIKeyIPJDWXVUTAFELV-UHFFFAOYSA-N
XLogP3.35
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(6S,8R,9aR)-6,8-dimethyl-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-one
CID 44185465
(8R,9aR)-8-methyl-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-one
CID 134942263
3-Propyl-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-one
CID 134963983
2-[1-(2-Fluoroethyl)piperidin-2-yl]cyclohexan-1-one
CID 80695358
2-[1-(3-Fluoropropyl)piperidin-2-yl]cyclohexan-1-one
CID 81106474
5,5,5-Trifluoro-1-(1-propan-2-ylpiperidin-4-yl)pentan-1-one
CID 157257706
1-(9-Azabicyclo[3.3.1]nonan-3-yl)-6-fluorohexan-1-one
CID 171938023
1-(9-Azabicyclo[3.3.1]nonan-3-yl)-5-fluoropentan-1-one
CID 171938703
5-Fluoro-1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)pentan-1-one
CID 171938704
Tert-butyl 3-(5-fluoropentanoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938706
1-(9-Azabicyclo[3.3.1]nonan-3-yl)-5,5,5-trifluoropentan-1-one
CID 171950141
5,5,5-Trifluoro-1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)pentan-1-one
CID 171950142

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)hexan-1-one?
The IUPAC name of 6-fluoro-1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)hexan-1-one (CID 171938024) is 6-fluoro-1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)hexan-1-one.
What is the SMILES notation for 6-fluoro-1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)hexan-1-one?
The canonical SMILES for 6-fluoro-1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)hexan-1-one is CN1C2CCCC1CC(C(=O)CCCCCF)C2.
What is the InChIKey of 6-fluoro-1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)hexan-1-one?
The InChIKey is IPJDWXVUTAFELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26FNO/c1-17-13-6-5-7-14(17)11-12(10-13)15(18)8-3-2-4-9-16/h12-14H,2-11H2,1H3.
What are the key properties of 6-fluoro-1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)hexan-1-one?
6-fluoro-1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)hexan-1-one has a molecular weight of 255.38 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)hexan-1-one is sourced from PubChem (CID 171938024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).