1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-[4-(trifluoromethoxy)phenyl]ethanone

C16H18F3NO3 — CID 171942839

IUPAC1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-[4-(trifluoromethoxy)phenyl]ethanone
SMILESO=C(Cc1ccc(OC(F)(F)F)cc1)C1CC2COCC(C1)N2
InChIInChI=1S/C16H18F3NO3/c17-16(18,19)23-14-3-1-10(2-4-14)5-15(21)11-6-12-8-22-9-13(7-11)20-12/h1-4,11-13,20H,5-9H2
InChIKeyROUYYRCGOKINGU-UHFFFAOYSA-N
MW329.32 g/mol
LogP2.46
Rot. Bonds4

About 1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-[4-(trifluoromethoxy)phenyl]ethanone

1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-[4-(trifluoromethoxy)phenyl]ethanone (PubChem CID 171942839) has the molecular formula C16H18F3NO3 and a molecular weight of 329.32 g/mol. Its IUPAC name is 1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-[4-(trifluoromethoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-[4-(trifluoromethoxy)phenyl]ethanone
PubChem CID171942839
Molecular FormulaC16H18F3NO3
Molecular Weight329.32 g/mol
Exact Mass329.12
IUPAC Name1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-[4-(trifluoromethoxy)phenyl]ethanone
SMILESO=C(Cc1ccc(OC(F)(F)F)cc1)C1CC2COCC(C1)N2
InChIInChI=1S/C16H18F3NO3/c17-16(18,19)23-14-3-1-10(2-4-14)5-15(21)11-6-12-8-22-9-13(7-11)20-12/h1-4,11-13,20H,5-9H2
InChIKeyROUYYRCGOKINGU-UHFFFAOYSA-N
XLogP2.46
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-[4-(trifluoromethoxy)phenyl]ethanone with MolForge

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Related Compounds

1-cyclopropyl-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 62620228
1-(oxolan-3-yl)-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 65330397
1-(oxan-4-yl)-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 65329809
1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-pyridin-4-ylethanone
CID 171945206
1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 171942829
1-(1,1-dioxothiolan-3-yl)-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 115336214
1-[4-(methylamino)oxolan-3-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 116561283
3-oxa-9-azabicyclo[3.3.1]nonan-7-yl-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]methanone
CID 171939616
1-(7-bicyclo[4.1.0]heptanyl)-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 114968084
1-(1,3-dioxolan-2-yl)-3-[4-(trifluoromethoxy)phenyl]propan-2-one
CID 103543650
2-oxo-3-[4-(trifluoromethoxy)phenyl]propanoic acid
CID 16790000
1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 122245121

Frequently Asked Questions

What is the IUPAC name of 1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-[4-(trifluoromethoxy)phenyl]ethanone?
The IUPAC name of 1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-[4-(trifluoromethoxy)phenyl]ethanone (CID 171942839) is 1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-[4-(trifluoromethoxy)phenyl]ethanone.
What is the SMILES notation for 1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-[4-(trifluoromethoxy)phenyl]ethanone?
The canonical SMILES for 1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-[4-(trifluoromethoxy)phenyl]ethanone is O=C(Cc1ccc(OC(F)(F)F)cc1)C1CC2COCC(C1)N2.
What is the InChIKey of 1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-[4-(trifluoromethoxy)phenyl]ethanone?
The InChIKey is ROUYYRCGOKINGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3NO3/c17-16(18,19)23-14-3-1-10(2-4-14)5-15(21)11-6-12-8-22-9-13(7-11)20-12/h1-4,11-13,20H,5-9H2.
What are the key properties of 1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-[4-(trifluoromethoxy)phenyl]ethanone?
1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-[4-(trifluoromethoxy)phenyl]ethanone has a molecular weight of 329.32 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-[4-(trifluoromethoxy)phenyl]ethanone is sourced from PubChem (CID 171942839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).