9-azabicyclo[3.3.1]nonan-3-yl-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]methanone

C17H18F5NO2 — CID 171939607

IUPAC9-azabicyclo[3.3.1]nonan-3-yl-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]methanone
SMILESO=C(c1ccc(OC(F)(F)C(F)(F)F)cc1)C1CC2CCCC(C1)N2
InChIInChI=1S/C17H18F5NO2/c18-16(19,20)17(21,22)25-14-6-4-10(5-7-14)15(24)11-8-12-2-1-3-13(9-11)23-12/h4-7,11-13,23H,1-3,8-9H2
InChIKeyPMASOTVDEYKWLX-UHFFFAOYSA-N
MW363.33 g/mol
LogP4.32
Rot. Bonds4

About 9-azabicyclo[3.3.1]nonan-3-yl-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]methanone

9-azabicyclo[3.3.1]nonan-3-yl-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]methanone (PubChem CID 171939607) has the molecular formula C17H18F5NO2 and a molecular weight of 363.33 g/mol. Its IUPAC name is 9-azabicyclo[3.3.1]nonan-3-yl-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]methanone.

Molecular Properties

Compound Name9-azabicyclo[3.3.1]nonan-3-yl-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]methanone
PubChem CID171939607
Molecular FormulaC17H18F5NO2
Molecular Weight363.33 g/mol
Exact Mass363.13
IUPAC Name9-azabicyclo[3.3.1]nonan-3-yl-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]methanone
SMILESO=C(c1ccc(OC(F)(F)C(F)(F)F)cc1)C1CC2CCCC(C1)N2
InChIInChI=1S/C17H18F5NO2/c18-16(19,20)17(21,22)25-14-6-4-10(5-7-14)15(24)11-8-12-2-1-3-13(9-11)23-12/h4-7,11-13,23H,1-3,8-9H2
InChIKeyPMASOTVDEYKWLX-UHFFFAOYSA-N
XLogP4.32
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.33
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 9-azabicyclo[3.3.1]nonan-3-yl-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]methanone with MolForge

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Related Compounds

8-azabicyclo[3.2.1]octan-3-yl-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]methanone
CID 171939597
3-oxa-9-azabicyclo[3.3.1]nonan-7-yl-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]methanone
CID 171939616
9-azabicyclo[3.3.1]nonan-3-yl-[3-(trifluoromethyl)phenyl]methanone
CID 171941494
9-azabicyclo[3.3.1]nonan-3-yl-(4-ethylphenyl)methanone
CID 171944685
cyclohexyl-[4-(trifluoromethoxy)phenyl]methanone
CID 114962182
8-azabicyclo[3.2.1]octan-3-yl-(4-trimethylsilylphenyl)methanone
CID 171941310
(3,5-dimethylcyclohexyl)-[4-(trifluoromethoxy)phenyl]methanone
CID 114975308
piperidin-4-yl-[4-(trifluoromethoxy)phenyl]methanone
CID 23081458
9-azabicyclo[3.3.1]nonan-3-yl-[2-fluoro-5-(trifluoromethyl)phenyl]methanone
CID 171949519
[4-[(2-methylpropan-2-yl)oxy]phenyl]-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171949151
8-azabicyclo[3.2.1]octan-3-yl-[4-(dimethylamino)phenyl]methanone
CID 171946208
8-azabicyclo[3.2.1]octan-3-yl-[3-methoxy-4-(trifluoromethyl)phenyl]methanone
CID 171942745

Frequently Asked Questions

What is the IUPAC name of 9-azabicyclo[3.3.1]nonan-3-yl-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]methanone?
The IUPAC name of 9-azabicyclo[3.3.1]nonan-3-yl-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]methanone (CID 171939607) is 9-azabicyclo[3.3.1]nonan-3-yl-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]methanone.
What is the SMILES notation for 9-azabicyclo[3.3.1]nonan-3-yl-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]methanone?
The canonical SMILES for 9-azabicyclo[3.3.1]nonan-3-yl-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]methanone is O=C(c1ccc(OC(F)(F)C(F)(F)F)cc1)C1CC2CCCC(C1)N2.
What is the InChIKey of 9-azabicyclo[3.3.1]nonan-3-yl-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]methanone?
The InChIKey is PMASOTVDEYKWLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F5NO2/c18-16(19,20)17(21,22)25-14-6-4-10(5-7-14)15(24)11-8-12-2-1-3-13(9-11)23-12/h4-7,11-13,23H,1-3,8-9H2.
What are the key properties of 9-azabicyclo[3.3.1]nonan-3-yl-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]methanone?
9-azabicyclo[3.3.1]nonan-3-yl-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]methanone has a molecular weight of 363.33 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-azabicyclo[3.3.1]nonan-3-yl-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]methanone is sourced from PubChem (CID 171939607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).