1-(8-azabicyclo[3.2.1]octan-3-yl)-3-(2,3-difluorophenyl)propan-2-one

C16H19F2NO — CID 116588445

IUPAC1-(8-azabicyclo[3.2.1]octan-3-yl)-3-(2,3-difluorophenyl)propan-2-one
SMILESO=C(Cc1cccc(F)c1F)CC1CC2CCC(C1)N2
InChIInChI=1S/C16H19F2NO/c17-15-3-1-2-11(16(15)18)9-14(20)8-10-6-12-4-5-13(7-10)19-12/h1-3,10,12-13,19H,4-9H2
InChIKeySJVWUBSVBUQRDI-UHFFFAOYSA-N
MW279.33 g/mol
LogP3.00
Rot. Bonds4

About 1-(8-azabicyclo[3.2.1]octan-3-yl)-3-(2,3-difluorophenyl)propan-2-one

1-(8-azabicyclo[3.2.1]octan-3-yl)-3-(2,3-difluorophenyl)propan-2-one (PubChem CID 116588445) has the molecular formula C16H19F2NO and a molecular weight of 279.33 g/mol. Its IUPAC name is 1-(8-azabicyclo[3.2.1]octan-3-yl)-3-(2,3-difluorophenyl)propan-2-one.

Molecular Properties

Compound Name1-(8-azabicyclo[3.2.1]octan-3-yl)-3-(2,3-difluorophenyl)propan-2-one
PubChem CID116588445
Molecular FormulaC16H19F2NO
Molecular Weight279.33 g/mol
Exact Mass279.14
IUPAC Name1-(8-azabicyclo[3.2.1]octan-3-yl)-3-(2,3-difluorophenyl)propan-2-one
SMILESO=C(Cc1cccc(F)c1F)CC1CC2CCC(C1)N2
InChIInChI=1S/C16H19F2NO/c17-15-3-1-2-11(16(15)18)9-14(20)8-10-6-12-4-5-13(7-10)19-12/h1-3,10,12-13,19H,4-9H2
InChIKeySJVWUBSVBUQRDI-UHFFFAOYSA-N
XLogP3.00
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.33
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,3-difluorophenyl)-3-(oxolan-3-yl)propan-2-one
CID 103986174
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-(2,6-difluorophenyl)acetamide
CID 79607934
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[(2-fluorophenyl)methyl]acetamide;hydrochloride
CID 119679698
1-(8-azabicyclo[3.2.1]octan-3-yl)-3-pyridin-2-ylpropan-2-one
CID 116588427
1-cyclobutyl-3-(2-fluorophenyl)propan-2-one
CID 65457629
1-cyclohexyl-3-(2-fluorophenyl)propan-2-one
CID 61078076
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(4-fluorophenyl)ethanone
CID 116588289
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(4-fluorospiro[2H-indole-3,1'-cyclopentane]-1-yl)ethanone
CID 119765165
4-amino-1-(2,3-difluorophenyl)butan-2-one
CID 116550836
1-(2,3-difluorophenyl)-3-(1,4-dimethylpiperazin-2-yl)propan-2-one
CID 115414552
1-(2,3-difluorophenyl)-3-(methylamino)propan-2-one
CID 116553856
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(3-bromo-2,6-difluorophenyl)ethanone
CID 106944089

Frequently Asked Questions

What is the IUPAC name of 1-(8-azabicyclo[3.2.1]octan-3-yl)-3-(2,3-difluorophenyl)propan-2-one?
The IUPAC name of 1-(8-azabicyclo[3.2.1]octan-3-yl)-3-(2,3-difluorophenyl)propan-2-one (CID 116588445) is 1-(8-azabicyclo[3.2.1]octan-3-yl)-3-(2,3-difluorophenyl)propan-2-one.
What is the SMILES notation for 1-(8-azabicyclo[3.2.1]octan-3-yl)-3-(2,3-difluorophenyl)propan-2-one?
The canonical SMILES for 1-(8-azabicyclo[3.2.1]octan-3-yl)-3-(2,3-difluorophenyl)propan-2-one is O=C(Cc1cccc(F)c1F)CC1CC2CCC(C1)N2.
What is the InChIKey of 1-(8-azabicyclo[3.2.1]octan-3-yl)-3-(2,3-difluorophenyl)propan-2-one?
The InChIKey is SJVWUBSVBUQRDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2NO/c17-15-3-1-2-11(16(15)18)9-14(20)8-10-6-12-4-5-13(7-10)19-12/h1-3,10,12-13,19H,4-9H2.
What are the key properties of 1-(8-azabicyclo[3.2.1]octan-3-yl)-3-(2,3-difluorophenyl)propan-2-one?
1-(8-azabicyclo[3.2.1]octan-3-yl)-3-(2,3-difluorophenyl)propan-2-one has a molecular weight of 279.33 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-azabicyclo[3.2.1]octan-3-yl)-3-(2,3-difluorophenyl)propan-2-one is sourced from PubChem (CID 116588445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).