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

C12H19F2NO — CID 122532932

IUPAC1-[(1S,2S,5R)-6,6-difluoro-3-propan-2-yl-3-azabicyclo[3.1.0]hexan-2-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)[C@@H]1[C@@H]2[C@H](CN1C(C)C)C2(F)F
InChIInChI=1S/C12H19F2NO/c1-6(2)11(16)10-9-8(12(9,13)14)5-15(10)7(3)4/h6-10H,5H2,1-4H3/t8-,9-,10-/m0/s1
InChIKeyZQEOBRZNNQYKDO-GUBZILKMSA-N
MW231.29 g/mol
LogP2.19
Rot. Bonds3

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

1-[(1S,2S,5R)-6,6-difluoro-3-propan-2-yl-3-azabicyclo[3.1.0]hexan-2-yl]-2-methylpropan-1-one (PubChem CID 122532932) has the molecular formula C12H19F2NO and a molecular weight of 231.29 g/mol. Its IUPAC name is 1-[(1S,2S,5R)-6,6-difluoro-3-propan-2-yl-3-azabicyclo[3.1.0]hexan-2-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(1S,2S,5R)-6,6-difluoro-3-propan-2-yl-3-azabicyclo[3.1.0]hexan-2-yl]-2-methylpropan-1-one
PubChem CID122532932
Molecular FormulaC12H19F2NO
Molecular Weight231.29 g/mol
Exact Mass231.14
IUPAC Name1-[(1S,2S,5R)-6,6-difluoro-3-propan-2-yl-3-azabicyclo[3.1.0]hexan-2-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)[C@@H]1[C@@H]2[C@H](CN1C(C)C)C2(F)F
InChIInChI=1S/C12H19F2NO/c1-6(2)11(16)10-9-8(12(9,13)14)5-15(10)7(3)4/h6-10H,5H2,1-4H3/t8-,9-,10-/m0/s1
InChIKeyZQEOBRZNNQYKDO-GUBZILKMSA-N
XLogP2.19
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,5R)-6,6-difluoro-3-propan-2-yl-3-azabicyclo[3.1.0]hexan-2-yl]-2-methylpropan-1-one?
The IUPAC name of 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) is 1-[(1S,2S,5R)-6,6-difluoro-3-propan-2-yl-3-azabicyclo[3.1.0]hexan-2-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[(1S,2S,5R)-6,6-difluoro-3-propan-2-yl-3-azabicyclo[3.1.0]hexan-2-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[(1S,2S,5R)-6,6-difluoro-3-propan-2-yl-3-azabicyclo[3.1.0]hexan-2-yl]-2-methylpropan-1-one is CC(C)C(=O)[C@@H]1[C@@H]2[C@H](CN1C(C)C)C2(F)F.
What is the InChIKey of 1-[(1S,2S,5R)-6,6-difluoro-3-propan-2-yl-3-azabicyclo[3.1.0]hexan-2-yl]-2-methylpropan-1-one?
The InChIKey is ZQEOBRZNNQYKDO-GUBZILKMSA-N. The full InChI is InChI=1S/C12H19F2NO/c1-6(2)11(16)10-9-8(12(9,13)14)5-15(10)7(3)4/h6-10H,5H2,1-4H3/t8-,9-,10-/m0/s1.
What are the key properties of 1-[(1S,2S,5R)-6,6-difluoro-3-propan-2-yl-3-azabicyclo[3.1.0]hexan-2-yl]-2-methylpropan-1-one?
1-[(1S,2S,5R)-6,6-difluoro-3-propan-2-yl-3-azabicyclo[3.1.0]hexan-2-yl]-2-methylpropan-1-one has a molecular weight of 231.29 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 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-propan-2-yl-3-azabicyclo[3.1.0]hexan-2-yl]-2-methylpropan-1-one is sourced from PubChem (CID 122532932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).