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

C10H12F3NO3 — CID 113240246

IUPAC6,6-dimethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCC1(C)C2C(=O)N(CC(O)C(F)(F)F)C(=O)C21
InChIInChI=1S/C10H12F3NO3/c1-9(2)5-6(9)8(17)14(7(5)16)3-4(15)10(11,12)13/h4-6,15H,3H2,1-2H3
InChIKeyRDHZEJOUWYLZPF-UHFFFAOYSA-N
MW251.20 g/mol
LogP0.55
Rot. Bonds2

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

6,6-dimethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 113240246) has the molecular formula C10H12F3NO3 and a molecular weight of 251.20 g/mol. Its IUPAC name is 6,6-dimethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name6,6-dimethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID113240246
Molecular FormulaC10H12F3NO3
Molecular Weight251.20 g/mol
Exact Mass251.08
IUPAC Name6,6-dimethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCC1(C)C2C(=O)N(CC(O)C(F)(F)F)C(=O)C21
InChIInChI=1S/C10H12F3NO3/c1-9(2)5-6(9)8(17)14(7(5)16)3-4(15)10(11,12)13/h4-6,15H,3H2,1-2H3
InChIKeyRDHZEJOUWYLZPF-UHFFFAOYSA-N
XLogP0.55
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.20
LogP ≤ 50.55
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 6,6-dimethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of 6,6-dimethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 113240246) is 6,6-dimethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for 6,6-dimethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for 6,6-dimethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione is CC1(C)C2C(=O)N(CC(O)C(F)(F)F)C(=O)C21.
What is the InChIKey of 6,6-dimethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is RDHZEJOUWYLZPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3NO3/c1-9(2)5-6(9)8(17)14(7(5)16)3-4(15)10(11,12)13/h4-6,15H,3H2,1-2H3.
What are the key properties of 6,6-dimethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
6,6-dimethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 251.20 g/mol, XLogP of 0.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 113240246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).