1-[(1S,2S,5R)-3-acetyl-6,6-difluoro-3-azabicyclo[3.1.0]hexan-2-yl]ethanone

C9H11F2NO2 — CID 70331707

IUPAC1-[(1S,2S,5R)-3-acetyl-6,6-difluoro-3-azabicyclo[3.1.0]hexan-2-yl]ethanone
SMILESCC(=O)[C@@H]1[C@@H]2[C@H](CN1C(C)=O)C2(F)F
InChIInChI=1S/C9H11F2NO2/c1-4(13)8-7-6(9(7,10)11)3-12(8)5(2)14/h6-8H,3H2,1-2H3/t6-,7-,8+/m0/s1
InChIKeyZOLOOMHRCHIDJK-BIIVOSGPSA-N
MW203.19 g/mol
LogP0.69
Rot. Bonds1

About 1-[(1S,2S,5R)-3-acetyl-6,6-difluoro-3-azabicyclo[3.1.0]hexan-2-yl]ethanone

1-[(1S,2S,5R)-3-acetyl-6,6-difluoro-3-azabicyclo[3.1.0]hexan-2-yl]ethanone (PubChem CID 70331707) has the molecular formula C9H11F2NO2 and a molecular weight of 203.19 g/mol. Its IUPAC name is 1-[(1S,2S,5R)-3-acetyl-6,6-difluoro-3-azabicyclo[3.1.0]hexan-2-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,2S,5R)-3-acetyl-6,6-difluoro-3-azabicyclo[3.1.0]hexan-2-yl]ethanone
PubChem CID70331707
Molecular FormulaC9H11F2NO2
Molecular Weight203.19 g/mol
Exact Mass203.08
IUPAC Name1-[(1S,2S,5R)-3-acetyl-6,6-difluoro-3-azabicyclo[3.1.0]hexan-2-yl]ethanone
SMILESCC(=O)[C@@H]1[C@@H]2[C@H](CN1C(C)=O)C2(F)F
InChIInChI=1S/C9H11F2NO2/c1-4(13)8-7-6(9(7,10)11)3-12(8)5(2)14/h6-8H,3H2,1-2H3/t6-,7-,8+/m0/s1
InChIKeyZOLOOMHRCHIDJK-BIIVOSGPSA-N
XLogP0.69
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.19
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[(1S,2S,5R)-3-acetyl-6,6-difluoro-3-azabicyclo[3.1.0]hexan-2-yl]ethanone with MolForge

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Related Compounds

2-Methyl-1-[1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]propan-1-one
CID 22953695
2-methyl-1-[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]propan-1-one
CID 59038059
1-(4,4-Difluorocyclohexanecarbonyl)-5-ethylpyrrolidin-3-one
CID 67953809
1-[3-Acetyl-6,6-bis(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-2-yl]ethanone
CID 117744534
1-[(1R,2S,5S)-3-acetyl-6-(fluoromethyl)-6-methyl-3-azabicyclo[3.1.0]hexan-2-yl]ethanone
CID 117754895
1-[(2S,4R)-1-acetyl-4-(trifluoromethyl)pyrrolidin-2-yl]ethanone
CID 117754930
(1S,2S,5R)-3-acetyl-6,6-difluoro-3-azabicyclo[3.1.0]hexane-2-carbaldehyde
CID 117782150
1-[(2S)-3-acetyl-6,6-bis(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-2-yl]ethanone
CID 117782451
1-(4,4-Difluorocyclohexanecarbonyl)-5-methylpyrrolidin-3-one
CID 117884717
1-[(1S,2S,5R)-6,6-difluoro-3-propan-2-yl-3-azabicyclo[3.1.0]hexan-2-yl]-2-methylpropan-1-one
CID 122532932
1-(2-Acetyl-6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)propan-1-one
CID 142109668
1-[(1S,5R)-6,6-difluoro-3-propanoyl-3-azabicyclo[3.1.0]hexan-2-yl]propan-1-one
CID 142110144

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,5R)-3-acetyl-6,6-difluoro-3-azabicyclo[3.1.0]hexan-2-yl]ethanone?
The IUPAC name of 1-[(1S,2S,5R)-3-acetyl-6,6-difluoro-3-azabicyclo[3.1.0]hexan-2-yl]ethanone (CID 70331707) is 1-[(1S,2S,5R)-3-acetyl-6,6-difluoro-3-azabicyclo[3.1.0]hexan-2-yl]ethanone.
What is the SMILES notation for 1-[(1S,2S,5R)-3-acetyl-6,6-difluoro-3-azabicyclo[3.1.0]hexan-2-yl]ethanone?
The canonical SMILES for 1-[(1S,2S,5R)-3-acetyl-6,6-difluoro-3-azabicyclo[3.1.0]hexan-2-yl]ethanone is CC(=O)[C@@H]1[C@@H]2[C@H](CN1C(C)=O)C2(F)F.
What is the InChIKey of 1-[(1S,2S,5R)-3-acetyl-6,6-difluoro-3-azabicyclo[3.1.0]hexan-2-yl]ethanone?
The InChIKey is ZOLOOMHRCHIDJK-BIIVOSGPSA-N. The full InChI is InChI=1S/C9H11F2NO2/c1-4(13)8-7-6(9(7,10)11)3-12(8)5(2)14/h6-8H,3H2,1-2H3/t6-,7-,8+/m0/s1.
What are the key properties of 1-[(1S,2S,5R)-3-acetyl-6,6-difluoro-3-azabicyclo[3.1.0]hexan-2-yl]ethanone?
1-[(1S,2S,5R)-3-acetyl-6,6-difluoro-3-azabicyclo[3.1.0]hexan-2-yl]ethanone has a molecular weight of 203.19 g/mol, XLogP of 0.69, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,5R)-3-acetyl-6,6-difluoro-3-azabicyclo[3.1.0]hexan-2-yl]ethanone is sourced from PubChem (CID 70331707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).