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

C10H13F2NO2 — CID 143104493

IUPAC1-[(1S,2S,5R)-2-acetyl-6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one
SMILESCCC(=O)N1C[C@H]2[C@@H]([C@H]1C(C)=O)C2(F)F
InChIInChI=1S/C10H13F2NO2/c1-3-7(15)13-4-6-8(10(6,11)12)9(13)5(2)14/h6,8-9H,3-4H2,1-2H3/t6-,8-,9+/m0/s1
InChIKeyDEAUTWJJBSRKAF-CNUIFLNQSA-N
MW217.21 g/mol
LogP1.08
Rot. Bonds2

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

1-[(1S,2S,5R)-2-acetyl-6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one (PubChem CID 143104493) has the molecular formula C10H13F2NO2 and a molecular weight of 217.21 g/mol. Its IUPAC name is 1-[(1S,2S,5R)-2-acetyl-6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one.

Molecular Properties

Compound Name1-[(1S,2S,5R)-2-acetyl-6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one
PubChem CID143104493
Molecular FormulaC10H13F2NO2
Molecular Weight217.21 g/mol
Exact Mass217.09
IUPAC Name1-[(1S,2S,5R)-2-acetyl-6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one
SMILESCCC(=O)N1C[C@H]2[C@@H]([C@H]1C(C)=O)C2(F)F
InChIInChI=1S/C10H13F2NO2/c1-3-7(15)13-4-6-8(10(6,11)12)9(13)5(2)14/h6,8-9H,3-4H2,1-2H3/t6-,8-,9+/m0/s1
InChIKeyDEAUTWJJBSRKAF-CNUIFLNQSA-N
XLogP1.08
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.21
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,5R)-2-acetyl-6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one?
The IUPAC name of 1-[(1S,2S,5R)-2-acetyl-6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one (CID 143104493) is 1-[(1S,2S,5R)-2-acetyl-6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one.
What is the SMILES notation for 1-[(1S,2S,5R)-2-acetyl-6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one?
The canonical SMILES for 1-[(1S,2S,5R)-2-acetyl-6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one is CCC(=O)N1C[C@H]2[C@@H]([C@H]1C(C)=O)C2(F)F.
What is the InChIKey of 1-[(1S,2S,5R)-2-acetyl-6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one?
The InChIKey is DEAUTWJJBSRKAF-CNUIFLNQSA-N. The full InChI is InChI=1S/C10H13F2NO2/c1-3-7(15)13-4-6-8(10(6,11)12)9(13)5(2)14/h6,8-9H,3-4H2,1-2H3/t6-,8-,9+/m0/s1.
What are the key properties of 1-[(1S,2S,5R)-2-acetyl-6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one?
1-[(1S,2S,5R)-2-acetyl-6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one has a molecular weight of 217.21 g/mol, XLogP of 1.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,5R)-2-acetyl-6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one is sourced from PubChem (CID 143104493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).