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

C12H19F2NO — CID 176638471

IUPAC1-[(1S,3S,5R)-6,6-difluoro-2-propan-2-yl-2-azabicyclo[3.1.0]hexan-3-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)[C@@H]1C[C@@H]2[C@H](N1C(C)C)C2(F)F
InChIInChI=1S/C12H19F2NO/c1-6(2)10(16)9-5-8-11(12(8,13)14)15(9)7(3)4/h6-9,11H,5H2,1-4H3/t8-,9+,11+/m1/s1
InChIKeyVAPLDVFALUEQOY-YWVKMMECSA-N
MW231.29 g/mol
LogP2.33
Rot. Bonds3

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

1-[(1S,3S,5R)-6,6-difluoro-2-propan-2-yl-2-azabicyclo[3.1.0]hexan-3-yl]-2-methylpropan-1-one (PubChem CID 176638471) has the molecular formula C12H19F2NO and a molecular weight of 231.29 g/mol. Its IUPAC name is 1-[(1S,3S,5R)-6,6-difluoro-2-propan-2-yl-2-azabicyclo[3.1.0]hexan-3-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(1S,3S,5R)-6,6-difluoro-2-propan-2-yl-2-azabicyclo[3.1.0]hexan-3-yl]-2-methylpropan-1-one
PubChem CID176638471
Molecular FormulaC12H19F2NO
Molecular Weight231.29 g/mol
Exact Mass231.14
IUPAC Name1-[(1S,3S,5R)-6,6-difluoro-2-propan-2-yl-2-azabicyclo[3.1.0]hexan-3-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)[C@@H]1C[C@@H]2[C@H](N1C(C)C)C2(F)F
InChIInChI=1S/C12H19F2NO/c1-6(2)10(16)9-5-8-11(12(8,13)14)15(9)7(3)4/h6-9,11H,5H2,1-4H3/t8-,9+,11+/m1/s1
InChIKeyVAPLDVFALUEQOY-YWVKMMECSA-N
XLogP2.33
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 ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Related Compounds

1-[(1S,2S,5R)-3-acetyl-6,6-difluoro-3-azabicyclo[3.1.0]hexan-2-yl]ethanone
CID 70331707
1-[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]-2-methylpropan-1-one
CID 89692017
2-methyl-1-[(2S,5R)-1-propan-2-yl-5-(trifluoromethyl)pyrrolidin-2-yl]propan-1-one
CID 122532887
1-[(2S,4R,5S)-4-fluoro-5-methyl-1-propan-2-ylpyrrolidin-2-yl]-2-methylpropan-1-one
CID 122532889
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
1-[(1S,2S,5R)-6,6-difluoro-3-pentadecan-8-yl-3-azabicyclo[3.1.0]hexan-2-yl]-2-hexylnonan-1-one
CID 137409478
1-[(4R)-4-fluoro-5-methyl-1-propan-2-ylpyrrolidin-2-yl]-2-methylpropan-1-one
CID 138700756
(1R,5S)-8-methyl-1-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-2-one
CID 141999062
1-(2-Acetyl-6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)propan-1-one
CID 142109668
1-[(1S,5R)-6,6-difluoro-3-propanoyl-3-azabicyclo[3.1.0]hexan-2-yl]propan-1-one
CID 142110144
1-[(1S,2S,5R)-3-acetyl-6,6-difluoro-3-azabicyclo[3.1.0]hexan-2-yl]propan-1-one
CID 142269059
1-[(1S,2S,5R)-2-acetyl-6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one
CID 143104493

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3S,5R)-6,6-difluoro-2-propan-2-yl-2-azabicyclo[3.1.0]hexan-3-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[(1S,3S,5R)-6,6-difluoro-2-propan-2-yl-2-azabicyclo[3.1.0]hexan-3-yl]-2-methylpropan-1-one (CID 176638471) is 1-[(1S,3S,5R)-6,6-difluoro-2-propan-2-yl-2-azabicyclo[3.1.0]hexan-3-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[(1S,3S,5R)-6,6-difluoro-2-propan-2-yl-2-azabicyclo[3.1.0]hexan-3-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[(1S,3S,5R)-6,6-difluoro-2-propan-2-yl-2-azabicyclo[3.1.0]hexan-3-yl]-2-methylpropan-1-one is CC(C)C(=O)[C@@H]1C[C@@H]2[C@H](N1C(C)C)C2(F)F.
What is the InChIKey of 1-[(1S,3S,5R)-6,6-difluoro-2-propan-2-yl-2-azabicyclo[3.1.0]hexan-3-yl]-2-methylpropan-1-one?
The InChIKey is VAPLDVFALUEQOY-YWVKMMECSA-N. The full InChI is InChI=1S/C12H19F2NO/c1-6(2)10(16)9-5-8-11(12(8,13)14)15(9)7(3)4/h6-9,11H,5H2,1-4H3/t8-,9+,11+/m1/s1.
What are the key properties of 1-[(1S,3S,5R)-6,6-difluoro-2-propan-2-yl-2-azabicyclo[3.1.0]hexan-3-yl]-2-methylpropan-1-one?
1-[(1S,3S,5R)-6,6-difluoro-2-propan-2-yl-2-azabicyclo[3.1.0]hexan-3-yl]-2-methylpropan-1-one has a molecular weight of 231.29 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3S,5R)-6,6-difluoro-2-propan-2-yl-2-azabicyclo[3.1.0]hexan-3-yl]-2-methylpropan-1-one is sourced from PubChem (CID 176638471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).