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

C11H15F2NO2 — CID 142110144

IUPAC1-[(1S,5R)-6,6-difluoro-3-propanoyl-3-azabicyclo[3.1.0]hexan-2-yl]propan-1-one
SMILESCCC(=O)C1[C@@H]2[C@H](CN1C(=O)CC)C2(F)F
InChIInChI=1S/C11H15F2NO2/c1-3-7(15)10-9-6(11(9,12)13)5-14(10)8(16)4-2/h6,9-10H,3-5H2,1-2H3/t6-,9-,10?/m0/s1
InChIKeySXTWDJDJJXIIEA-DYFXTIRLSA-N
MW231.24 g/mol
LogP1.47
Rot. Bonds3

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

1-[(1S,5R)-6,6-difluoro-3-propanoyl-3-azabicyclo[3.1.0]hexan-2-yl]propan-1-one (PubChem CID 142110144) has the molecular formula C11H15F2NO2 and a molecular weight of 231.24 g/mol. Its IUPAC name is 1-[(1S,5R)-6,6-difluoro-3-propanoyl-3-azabicyclo[3.1.0]hexan-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[(1S,5R)-6,6-difluoro-3-propanoyl-3-azabicyclo[3.1.0]hexan-2-yl]propan-1-one
PubChem CID142110144
Molecular FormulaC11H15F2NO2
Molecular Weight231.24 g/mol
Exact Mass231.11
IUPAC Name1-[(1S,5R)-6,6-difluoro-3-propanoyl-3-azabicyclo[3.1.0]hexan-2-yl]propan-1-one
SMILESCCC(=O)C1[C@@H]2[C@H](CN1C(=O)CC)C2(F)F
InChIInChI=1S/C11H15F2NO2/c1-3-7(15)10-9-6(11(9,12)13)5-14(10)8(16)4-2/h6,9-10H,3-5H2,1-2H3/t6-,9-,10?/m0/s1
InChIKeySXTWDJDJJXIIEA-DYFXTIRLSA-N
XLogP1.47
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.24
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5R)-6,6-difluoro-3-propanoyl-3-azabicyclo[3.1.0]hexan-2-yl]propan-1-one?
The IUPAC name of 1-[(1S,5R)-6,6-difluoro-3-propanoyl-3-azabicyclo[3.1.0]hexan-2-yl]propan-1-one (CID 142110144) is 1-[(1S,5R)-6,6-difluoro-3-propanoyl-3-azabicyclo[3.1.0]hexan-2-yl]propan-1-one.
What is the SMILES notation for 1-[(1S,5R)-6,6-difluoro-3-propanoyl-3-azabicyclo[3.1.0]hexan-2-yl]propan-1-one?
The canonical SMILES for 1-[(1S,5R)-6,6-difluoro-3-propanoyl-3-azabicyclo[3.1.0]hexan-2-yl]propan-1-one is CCC(=O)C1[C@@H]2[C@H](CN1C(=O)CC)C2(F)F.
What is the InChIKey of 1-[(1S,5R)-6,6-difluoro-3-propanoyl-3-azabicyclo[3.1.0]hexan-2-yl]propan-1-one?
The InChIKey is SXTWDJDJJXIIEA-DYFXTIRLSA-N. The full InChI is InChI=1S/C11H15F2NO2/c1-3-7(15)10-9-6(11(9,12)13)5-14(10)8(16)4-2/h6,9-10H,3-5H2,1-2H3/t6-,9-,10?/m0/s1.
What are the key properties of 1-[(1S,5R)-6,6-difluoro-3-propanoyl-3-azabicyclo[3.1.0]hexan-2-yl]propan-1-one?
1-[(1S,5R)-6,6-difluoro-3-propanoyl-3-azabicyclo[3.1.0]hexan-2-yl]propan-1-one has a molecular weight of 231.24 g/mol, XLogP of 1.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5R)-6,6-difluoro-3-propanoyl-3-azabicyclo[3.1.0]hexan-2-yl]propan-1-one is sourced from PubChem (CID 142110144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).