1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-(2,6-difluorophenyl)ethanone

C22H23F2NO — CID 171947623

IUPAC1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-(2,6-difluorophenyl)ethanone
SMILESO=C(Cc1c(F)cccc1F)C1CC2CCC(C1)N2Cc1ccccc1
InChIInChI=1S/C22H23F2NO/c23-20-7-4-8-21(24)19(20)13-22(26)16-11-17-9-10-18(12-16)25(17)14-15-5-2-1-3-6-15/h1-8,16-18H,9-14H2
InChIKeyJPQZIQXFHQQJOA-UHFFFAOYSA-N
MW355.43 g/mol
LogP4.52
Rot. Bonds5

About 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-(2,6-difluorophenyl)ethanone

1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-(2,6-difluorophenyl)ethanone (PubChem CID 171947623) has the molecular formula C22H23F2NO and a molecular weight of 355.43 g/mol. Its IUPAC name is 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-(2,6-difluorophenyl)ethanone.

Molecular Properties

Compound Name1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-(2,6-difluorophenyl)ethanone
PubChem CID171947623
Molecular FormulaC22H23F2NO
Molecular Weight355.43 g/mol
Exact Mass355.17
IUPAC Name1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-(2,6-difluorophenyl)ethanone
SMILESO=C(Cc1c(F)cccc1F)C1CC2CCC(C1)N2Cc1ccccc1
InChIInChI=1S/C22H23F2NO/c23-20-7-4-8-21(24)19(20)13-22(26)16-11-17-9-10-18(12-16)25(17)14-15-5-2-1-3-6-15/h1-8,16-18H,9-14H2
InChIKeyJPQZIQXFHQQJOA-UHFFFAOYSA-N
XLogP4.52
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-(3-fluorophenyl)ethanone
CID 171944859
1-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(2-fluorophenyl)propan-1-one
CID 171948222
1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethanone
CID 171942925
(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(2,3,5,6-tetrafluorophenyl)methanone
CID 171941142
2-(8-benzyl-8-azabicyclo[3.2.1]octane-3-carbonyl)-6-fluorobenzonitrile
CID 171946638
1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-4-methylpentan-1-one
CID 171938575
methyl (1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 129394412
1-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-[3-(difluoromethoxy)phenyl]ethanone
CID 171949096
1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-methylbut-2-en-1-one
CID 171938309
(1S,5R)-9-benzyl-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
CID 51893267
(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(3,4-difluoro-2-methylphenyl)methanone
CID 171947479
1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-4-phenylmethoxybutan-1-one
CID 171949164

Frequently Asked Questions

What is the IUPAC name of 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-(2,6-difluorophenyl)ethanone?
The IUPAC name of 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-(2,6-difluorophenyl)ethanone (CID 171947623) is 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-(2,6-difluorophenyl)ethanone.
What is the SMILES notation for 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-(2,6-difluorophenyl)ethanone?
The canonical SMILES for 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-(2,6-difluorophenyl)ethanone is O=C(Cc1c(F)cccc1F)C1CC2CCC(C1)N2Cc1ccccc1.
What is the InChIKey of 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-(2,6-difluorophenyl)ethanone?
The InChIKey is JPQZIQXFHQQJOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2NO/c23-20-7-4-8-21(24)19(20)13-22(26)16-11-17-9-10-18(12-16)25(17)14-15-5-2-1-3-6-15/h1-8,16-18H,9-14H2.
What are the key properties of 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-(2,6-difluorophenyl)ethanone?
1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-(2,6-difluorophenyl)ethanone has a molecular weight of 355.43 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-(2,6-difluorophenyl)ethanone is sourced from PubChem (CID 171947623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).