3-oxa-9-azabicyclo[3.3.1]nonan-7-yl-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]methanone

C16H16F5NO3 — CID 171939616

IUPAC3-oxa-9-azabicyclo[3.3.1]nonan-7-yl-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]methanone
SMILESO=C(c1ccc(OC(F)(F)C(F)(F)F)cc1)C1CC2COCC(C1)N2
InChIInChI=1S/C16H16F5NO3/c17-15(18,19)16(20,21)25-13-3-1-9(2-4-13)14(23)10-5-11-7-24-8-12(6-10)22-11/h1-4,10-12,22H,5-8H2
InChIKeyGBZIPWFSSSWSDS-UHFFFAOYSA-N
MW365.30 g/mol
LogP3.17
Rot. Bonds4

About 3-oxa-9-azabicyclo[3.3.1]nonan-7-yl-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]methanone

3-oxa-9-azabicyclo[3.3.1]nonan-7-yl-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]methanone (PubChem CID 171939616) has the molecular formula C16H16F5NO3 and a molecular weight of 365.30 g/mol. Its IUPAC name is 3-oxa-9-azabicyclo[3.3.1]nonan-7-yl-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]methanone.

Molecular Properties

Compound Name3-oxa-9-azabicyclo[3.3.1]nonan-7-yl-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]methanone
PubChem CID171939616
Molecular FormulaC16H16F5NO3
Molecular Weight365.30 g/mol
Exact Mass365.11
IUPAC Name3-oxa-9-azabicyclo[3.3.1]nonan-7-yl-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]methanone
SMILESO=C(c1ccc(OC(F)(F)C(F)(F)F)cc1)C1CC2COCC(C1)N2
InChIInChI=1S/C16H16F5NO3/c17-15(18,19)16(20,21)25-13-3-1-9(2-4-13)14(23)10-5-11-7-24-8-12(6-10)22-11/h1-4,10-12,22H,5-8H2
InChIKeyGBZIPWFSSSWSDS-UHFFFAOYSA-N
XLogP3.17
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.30
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-oxa-9-azabicyclo[3.3.1]nonan-7-yl-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]methanone?
The IUPAC name of 3-oxa-9-azabicyclo[3.3.1]nonan-7-yl-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]methanone (CID 171939616) is 3-oxa-9-azabicyclo[3.3.1]nonan-7-yl-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]methanone.
What is the SMILES notation for 3-oxa-9-azabicyclo[3.3.1]nonan-7-yl-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]methanone?
The canonical SMILES for 3-oxa-9-azabicyclo[3.3.1]nonan-7-yl-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]methanone is O=C(c1ccc(OC(F)(F)C(F)(F)F)cc1)C1CC2COCC(C1)N2.
What is the InChIKey of 3-oxa-9-azabicyclo[3.3.1]nonan-7-yl-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]methanone?
The InChIKey is GBZIPWFSSSWSDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F5NO3/c17-15(18,19)16(20,21)25-13-3-1-9(2-4-13)14(23)10-5-11-7-24-8-12(6-10)22-11/h1-4,10-12,22H,5-8H2.
What are the key properties of 3-oxa-9-azabicyclo[3.3.1]nonan-7-yl-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]methanone?
3-oxa-9-azabicyclo[3.3.1]nonan-7-yl-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]methanone has a molecular weight of 365.30 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxa-9-azabicyclo[3.3.1]nonan-7-yl-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]methanone is sourced from PubChem (CID 171939616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).