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

C7H9F2NO — CID 70333410

IUPAC1-[(1S,2S,5R)-6,6-difluoro-3-azabicyclo[3.1.0]hexan-2-yl]ethanone
SMILESCC(=O)[C@H]1NC[C@H]2[C@@H]1C2(F)F
InChIInChI=1S/C7H9F2NO/c1-3(11)6-5-4(2-10-6)7(5,8)9/h4-6,10H,2H2,1H3/t4-,5-,6+/m0/s1
InChIKeyLEMTWYOZHCZRFM-HCWXCVPCSA-N
MW161.15 g/mol
LogP0.43
Rot. Bonds1

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

1-[(1S,2S,5R)-6,6-difluoro-3-azabicyclo[3.1.0]hexan-2-yl]ethanone (PubChem CID 70333410) has the molecular formula C7H9F2NO and a molecular weight of 161.15 g/mol. Its IUPAC name is 1-[(1S,2S,5R)-6,6-difluoro-3-azabicyclo[3.1.0]hexan-2-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,2S,5R)-6,6-difluoro-3-azabicyclo[3.1.0]hexan-2-yl]ethanone
PubChem CID70333410
Molecular FormulaC7H9F2NO
Molecular Weight161.15 g/mol
Exact Mass161.07
IUPAC Name1-[(1S,2S,5R)-6,6-difluoro-3-azabicyclo[3.1.0]hexan-2-yl]ethanone
SMILESCC(=O)[C@H]1NC[C@H]2[C@@H]1C2(F)F
InChIInChI=1S/C7H9F2NO/c1-3(11)6-5-4(2-10-6)7(5,8)9/h4-6,10H,2H2,1H3/t4-,5-,6+/m0/s1
InChIKeyLEMTWYOZHCZRFM-HCWXCVPCSA-N
XLogP0.43
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.15
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,5R)-6,6-difluoro-3-azabicyclo[3.1.0]hexan-2-yl]ethanone?
The IUPAC name of 1-[(1S,2S,5R)-6,6-difluoro-3-azabicyclo[3.1.0]hexan-2-yl]ethanone (CID 70333410) is 1-[(1S,2S,5R)-6,6-difluoro-3-azabicyclo[3.1.0]hexan-2-yl]ethanone.
What is the SMILES notation for 1-[(1S,2S,5R)-6,6-difluoro-3-azabicyclo[3.1.0]hexan-2-yl]ethanone?
The canonical SMILES for 1-[(1S,2S,5R)-6,6-difluoro-3-azabicyclo[3.1.0]hexan-2-yl]ethanone is CC(=O)[C@H]1NC[C@H]2[C@@H]1C2(F)F.
What is the InChIKey of 1-[(1S,2S,5R)-6,6-difluoro-3-azabicyclo[3.1.0]hexan-2-yl]ethanone?
The InChIKey is LEMTWYOZHCZRFM-HCWXCVPCSA-N. The full InChI is InChI=1S/C7H9F2NO/c1-3(11)6-5-4(2-10-6)7(5,8)9/h4-6,10H,2H2,1H3/t4-,5-,6+/m0/s1.
What are the key properties of 1-[(1S,2S,5R)-6,6-difluoro-3-azabicyclo[3.1.0]hexan-2-yl]ethanone?
1-[(1S,2S,5R)-6,6-difluoro-3-azabicyclo[3.1.0]hexan-2-yl]ethanone has a molecular weight of 161.15 g/mol, XLogP of 0.43, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,5R)-6,6-difluoro-3-azabicyclo[3.1.0]hexan-2-yl]ethanone is sourced from PubChem (CID 70333410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).