3-(3,3,3-trifluoro-2-hydroxypropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione

C8H8F3NO3 — CID 103686829

IUPAC3-(3,3,3-trifluoro-2-hydroxypropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESO=C1C2CC2C(=O)N1CC(O)C(F)(F)F
InChIInChI=1S/C8H8F3NO3/c9-8(10,11)5(13)2-12-6(14)3-1-4(3)7(12)15/h3-5,13H,1-2H2
InChIKeyPCUUUOLVNWBNFV-UHFFFAOYSA-N
MW223.15 g/mol
LogP-0.09
Rot. Bonds2

About 3-(3,3,3-trifluoro-2-hydroxypropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione

3-(3,3,3-trifluoro-2-hydroxypropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 103686829) has the molecular formula C8H8F3NO3 and a molecular weight of 223.15 g/mol. Its IUPAC name is 3-(3,3,3-trifluoro-2-hydroxypropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name3-(3,3,3-trifluoro-2-hydroxypropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID103686829
Molecular FormulaC8H8F3NO3
Molecular Weight223.15 g/mol
Exact Mass223.05
IUPAC Name3-(3,3,3-trifluoro-2-hydroxypropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESO=C1C2CC2C(=O)N1CC(O)C(F)(F)F
InChIInChI=1S/C8H8F3NO3/c9-8(10,11)5(13)2-12-6(14)3-1-4(3)7(12)15/h3-5,13H,1-2H2
InChIKeyPCUUUOLVNWBNFV-UHFFFAOYSA-N
XLogP-0.09
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.15
LogP ≤ 5-0.09
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-(3,3,3-trifluoro-2-hydroxypropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of 3-(3,3,3-trifluoro-2-hydroxypropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 103686829) is 3-(3,3,3-trifluoro-2-hydroxypropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for 3-(3,3,3-trifluoro-2-hydroxypropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for 3-(3,3,3-trifluoro-2-hydroxypropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione is O=C1C2CC2C(=O)N1CC(O)C(F)(F)F.
What is the InChIKey of 3-(3,3,3-trifluoro-2-hydroxypropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is PCUUUOLVNWBNFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3NO3/c9-8(10,11)5(13)2-12-6(14)3-1-4(3)7(12)15/h3-5,13H,1-2H2.
What are the key properties of 3-(3,3,3-trifluoro-2-hydroxypropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
3-(3,3,3-trifluoro-2-hydroxypropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 223.15 g/mol, XLogP of -0.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3,3-trifluoro-2-hydroxypropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 103686829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).