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

C12H19F2NO2 — CID 143105974

IUPAC1-[(1S,5R)-2-acetyl-6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one;ethane
SMILESCC.CCC(=O)N1C[C@H]2[C@@H](C1C(C)=O)C2(F)F
InChIInChI=1S/C10H13F2NO2.C2H6/c1-3-7(15)13-4-6-8(10(6,11)12)9(13)5(2)14;1-2/h6,8-9H,3-4H2,1-2H3;1-2H3/t6-,8-,9?;/m0./s1
InChIKeyLGTIRVXOJPDDSC-JHJDJNCLSA-N
MW247.28 g/mol
LogP2.10
Rot. Bonds2

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

1-[(1S,5R)-2-acetyl-6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one;ethane (PubChem CID 143105974) has the molecular formula C12H19F2NO2 and a molecular weight of 247.28 g/mol. Its IUPAC name is 1-[(1S,5R)-2-acetyl-6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one;ethane.

Molecular Properties

Compound Name1-[(1S,5R)-2-acetyl-6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one;ethane
PubChem CID143105974
Molecular FormulaC12H19F2NO2
Molecular Weight247.28 g/mol
Exact Mass247.14
IUPAC Name1-[(1S,5R)-2-acetyl-6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one;ethane
SMILESCC.CCC(=O)N1C[C@H]2[C@@H](C1C(C)=O)C2(F)F
InChIInChI=1S/C10H13F2NO2.C2H6/c1-3-7(15)13-4-6-8(10(6,11)12)9(13)5(2)14;1-2/h6,8-9H,3-4H2,1-2H3;1-2H3/t6-,8-,9?;/m0./s1
InChIKeyLGTIRVXOJPDDSC-JHJDJNCLSA-N
XLogP2.10
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.28
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5R)-2-acetyl-6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one;ethane?
The IUPAC name of 1-[(1S,5R)-2-acetyl-6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one;ethane (CID 143105974) is 1-[(1S,5R)-2-acetyl-6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one;ethane.
What is the SMILES notation for 1-[(1S,5R)-2-acetyl-6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one;ethane?
The canonical SMILES for 1-[(1S,5R)-2-acetyl-6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one;ethane is CC.CCC(=O)N1C[C@H]2[C@@H](C1C(C)=O)C2(F)F.
What is the InChIKey of 1-[(1S,5R)-2-acetyl-6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one;ethane?
The InChIKey is LGTIRVXOJPDDSC-JHJDJNCLSA-N. The full InChI is InChI=1S/C10H13F2NO2.C2H6/c1-3-7(15)13-4-6-8(10(6,11)12)9(13)5(2)14;1-2/h6,8-9H,3-4H2,1-2H3;1-2H3/t6-,8-,9?;/m0./s1.
What are the key properties of 1-[(1S,5R)-2-acetyl-6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one;ethane?
1-[(1S,5R)-2-acetyl-6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one;ethane has a molecular weight of 247.28 g/mol, XLogP of 2.10, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5R)-2-acetyl-6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one;ethane is sourced from PubChem (CID 143105974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).