2-(3,4-difluorophenyl)-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)ethanone

C16H19F2NO2 — CID 171947590

IUPAC2-(3,4-difluorophenyl)-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)ethanone
SMILESCN1C2COCC1CC(C(=O)Cc1ccc(F)c(F)c1)C2
InChIInChI=1S/C16H19F2NO2/c1-19-12-6-11(7-13(19)9-21-8-12)16(20)5-10-2-3-14(17)15(18)4-10/h2-4,11-13H,5-9H2,1H3
InChIKeyNLBJDNUOBKPCBR-UHFFFAOYSA-N
MW295.33 g/mol
LogP2.19
Rot. Bonds3

About 2-(3,4-difluorophenyl)-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)ethanone

2-(3,4-difluorophenyl)-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)ethanone (PubChem CID 171947590) has the molecular formula C16H19F2NO2 and a molecular weight of 295.33 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)ethanone.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)ethanone
PubChem CID171947590
Molecular FormulaC16H19F2NO2
Molecular Weight295.33 g/mol
Exact Mass295.14
IUPAC Name2-(3,4-difluorophenyl)-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)ethanone
SMILESCN1C2COCC1CC(C(=O)Cc1ccc(F)c(F)c1)C2
InChIInChI=1S/C16H19F2NO2/c1-19-12-6-11(7-13(19)9-21-8-12)16(20)5-10-2-3-14(17)15(18)4-10/h2-4,11-13H,5-9H2,1H3
InChIKeyNLBJDNUOBKPCBR-UHFFFAOYSA-N
XLogP2.19
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)ethanone?
The IUPAC name of 2-(3,4-difluorophenyl)-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)ethanone (CID 171947590) is 2-(3,4-difluorophenyl)-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)ethanone.
What is the SMILES notation for 2-(3,4-difluorophenyl)-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)ethanone?
The canonical SMILES for 2-(3,4-difluorophenyl)-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)ethanone is CN1C2COCC1CC(C(=O)Cc1ccc(F)c(F)c1)C2.
What is the InChIKey of 2-(3,4-difluorophenyl)-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)ethanone?
The InChIKey is NLBJDNUOBKPCBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2NO2/c1-19-12-6-11(7-13(19)9-21-8-12)16(20)5-10-2-3-14(17)15(18)4-10/h2-4,11-13H,5-9H2,1H3.
What are the key properties of 2-(3,4-difluorophenyl)-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)ethanone?
2-(3,4-difluorophenyl)-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)ethanone has a molecular weight of 295.33 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)ethanone is sourced from PubChem (CID 171947590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).