3-(2,2-difluoro-3-hydroxypropyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione

C10H13F2NO3 — CID 106172527

IUPAC3-(2,2-difluoro-3-hydroxypropyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCC1(C)C2C(=O)N(CC(F)(F)CO)C(=O)C21
InChIInChI=1S/C10H13F2NO3/c1-9(2)5-6(9)8(16)13(7(5)15)3-10(11,12)4-14/h5-6,14H,3-4H2,1-2H3
InChIKeyXIBVSYGLINNLOR-UHFFFAOYSA-N
MW233.21 g/mol
LogP0.25
Rot. Bonds3

About 3-(2,2-difluoro-3-hydroxypropyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione

3-(2,2-difluoro-3-hydroxypropyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 106172527) has the molecular formula C10H13F2NO3 and a molecular weight of 233.21 g/mol. Its IUPAC name is 3-(2,2-difluoro-3-hydroxypropyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name3-(2,2-difluoro-3-hydroxypropyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID106172527
Molecular FormulaC10H13F2NO3
Molecular Weight233.21 g/mol
Exact Mass233.09
IUPAC Name3-(2,2-difluoro-3-hydroxypropyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCC1(C)C2C(=O)N(CC(F)(F)CO)C(=O)C21
InChIInChI=1S/C10H13F2NO3/c1-9(2)5-6(9)8(16)13(7(5)15)3-10(11,12)4-14/h5-6,14H,3-4H2,1-2H3
InChIKeyXIBVSYGLINNLOR-UHFFFAOYSA-N
XLogP0.25
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.21
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoro-3-hydroxypropyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of 3-(2,2-difluoro-3-hydroxypropyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 106172527) is 3-(2,2-difluoro-3-hydroxypropyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for 3-(2,2-difluoro-3-hydroxypropyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for 3-(2,2-difluoro-3-hydroxypropyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione is CC1(C)C2C(=O)N(CC(F)(F)CO)C(=O)C21.
What is the InChIKey of 3-(2,2-difluoro-3-hydroxypropyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is XIBVSYGLINNLOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F2NO3/c1-9(2)5-6(9)8(16)13(7(5)15)3-10(11,12)4-14/h5-6,14H,3-4H2,1-2H3.
What are the key properties of 3-(2,2-difluoro-3-hydroxypropyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
3-(2,2-difluoro-3-hydroxypropyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 233.21 g/mol, XLogP of 0.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoro-3-hydroxypropyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 106172527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).