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

C10H13F2NO — CID 152853615

IUPAC1-[(1S,2S,5R)-6,6-difluoro-2-prop-1-en-2-yl-3-azabicyclo[3.1.0]hexan-3-yl]ethanone
SMILESC=C(C)[C@@H]1[C@@H]2[C@H](CN1C(C)=O)C2(F)F
InChIInChI=1S/C10H13F2NO/c1-5(2)9-8-7(10(8,11)12)4-13(9)6(3)14/h7-9H,1,4H2,2-3H3/t7-,8-,9+/m0/s1
InChIKeyTVVXZJDPYANRDU-XHNCKOQMSA-N
MW201.22 g/mol
LogP1.67
Rot. Bonds1

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

1-[(1S,2S,5R)-6,6-difluoro-2-prop-1-en-2-yl-3-azabicyclo[3.1.0]hexan-3-yl]ethanone (PubChem CID 152853615) has the molecular formula C10H13F2NO and a molecular weight of 201.22 g/mol. Its IUPAC name is 1-[(1S,2S,5R)-6,6-difluoro-2-prop-1-en-2-yl-3-azabicyclo[3.1.0]hexan-3-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,2S,5R)-6,6-difluoro-2-prop-1-en-2-yl-3-azabicyclo[3.1.0]hexan-3-yl]ethanone
PubChem CID152853615
Molecular FormulaC10H13F2NO
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Name1-[(1S,2S,5R)-6,6-difluoro-2-prop-1-en-2-yl-3-azabicyclo[3.1.0]hexan-3-yl]ethanone
SMILESC=C(C)[C@@H]1[C@@H]2[C@H](CN1C(C)=O)C2(F)F
InChIInChI=1S/C10H13F2NO/c1-5(2)9-8-7(10(8,11)12)4-13(9)6(3)14/h7-9H,1,4H2,2-3H3/t7-,8-,9+/m0/s1
InChIKeyTVVXZJDPYANRDU-XHNCKOQMSA-N
XLogP1.67
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,5R)-6,6-difluoro-2-prop-1-en-2-yl-3-azabicyclo[3.1.0]hexan-3-yl]ethanone?
The IUPAC name of 1-[(1S,2S,5R)-6,6-difluoro-2-prop-1-en-2-yl-3-azabicyclo[3.1.0]hexan-3-yl]ethanone (CID 152853615) is 1-[(1S,2S,5R)-6,6-difluoro-2-prop-1-en-2-yl-3-azabicyclo[3.1.0]hexan-3-yl]ethanone.
What is the SMILES notation for 1-[(1S,2S,5R)-6,6-difluoro-2-prop-1-en-2-yl-3-azabicyclo[3.1.0]hexan-3-yl]ethanone?
The canonical SMILES for 1-[(1S,2S,5R)-6,6-difluoro-2-prop-1-en-2-yl-3-azabicyclo[3.1.0]hexan-3-yl]ethanone is C=C(C)[C@@H]1[C@@H]2[C@H](CN1C(C)=O)C2(F)F.
What is the InChIKey of 1-[(1S,2S,5R)-6,6-difluoro-2-prop-1-en-2-yl-3-azabicyclo[3.1.0]hexan-3-yl]ethanone?
The InChIKey is TVVXZJDPYANRDU-XHNCKOQMSA-N. The full InChI is InChI=1S/C10H13F2NO/c1-5(2)9-8-7(10(8,11)12)4-13(9)6(3)14/h7-9H,1,4H2,2-3H3/t7-,8-,9+/m0/s1.
What are the key properties of 1-[(1S,2S,5R)-6,6-difluoro-2-prop-1-en-2-yl-3-azabicyclo[3.1.0]hexan-3-yl]ethanone?
1-[(1S,2S,5R)-6,6-difluoro-2-prop-1-en-2-yl-3-azabicyclo[3.1.0]hexan-3-yl]ethanone has a molecular weight of 201.22 g/mol, XLogP of 1.67, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,5R)-6,6-difluoro-2-prop-1-en-2-yl-3-azabicyclo[3.1.0]hexan-3-yl]ethanone is sourced from PubChem (CID 152853615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).