(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[3-(trifluoromethoxy)phenyl]methanone

C16H18F3NO3 — CID 171949229

IUPAC(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[3-(trifluoromethoxy)phenyl]methanone
SMILESCN1C2COCC1CC(C(=O)c1cccc(OC(F)(F)F)c1)C2
InChIInChI=1S/C16H18F3NO3/c1-20-12-5-11(6-13(20)9-22-8-12)15(21)10-3-2-4-14(7-10)23-16(17,18)19/h2-4,7,11-13H,5-6,8-9H2,1H3
InChIKeyLWSLTSCABNQOQL-UHFFFAOYSA-N
MW329.32 g/mol
LogP2.88
Rot. Bonds3

About (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[3-(trifluoromethoxy)phenyl]methanone

(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[3-(trifluoromethoxy)phenyl]methanone (PubChem CID 171949229) has the molecular formula C16H18F3NO3 and a molecular weight of 329.32 g/mol. Its IUPAC name is (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[3-(trifluoromethoxy)phenyl]methanone.

Molecular Properties

Compound Name(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[3-(trifluoromethoxy)phenyl]methanone
PubChem CID171949229
Molecular FormulaC16H18F3NO3
Molecular Weight329.32 g/mol
Exact Mass329.12
IUPAC Name(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[3-(trifluoromethoxy)phenyl]methanone
SMILESCN1C2COCC1CC(C(=O)c1cccc(OC(F)(F)F)c1)C2
InChIInChI=1S/C16H18F3NO3/c1-20-12-5-11(6-13(20)9-22-8-12)15(21)10-3-2-4-14(7-10)23-16(17,18)19/h2-4,7,11-13H,5-6,8-9H2,1H3
InChIKeyLWSLTSCABNQOQL-UHFFFAOYSA-N
XLogP2.88
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[3-(trifluoromethoxy)phenyl]methanone?
The IUPAC name of (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[3-(trifluoromethoxy)phenyl]methanone (CID 171949229) is (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[3-(trifluoromethoxy)phenyl]methanone.
What is the SMILES notation for (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[3-(trifluoromethoxy)phenyl]methanone?
The canonical SMILES for (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[3-(trifluoromethoxy)phenyl]methanone is CN1C2COCC1CC(C(=O)c1cccc(OC(F)(F)F)c1)C2.
What is the InChIKey of (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[3-(trifluoromethoxy)phenyl]methanone?
The InChIKey is LWSLTSCABNQOQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3NO3/c1-20-12-5-11(6-13(20)9-22-8-12)15(21)10-3-2-4-14(7-10)23-16(17,18)19/h2-4,7,11-13H,5-6,8-9H2,1H3.
What are the key properties of (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[3-(trifluoromethoxy)phenyl]methanone?
(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[3-(trifluoromethoxy)phenyl]methanone has a molecular weight of 329.32 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[3-(trifluoromethoxy)phenyl]methanone is sourced from PubChem (CID 171949229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).