3-(3-amino-1,1,1-trifluoropropan-2-yl)-3-azabicyclo[3.1.0]hexane-2,4-dione

C8H9F3N2O2 — CID 64836401

IUPAC3-(3-amino-1,1,1-trifluoropropan-2-yl)-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESNCC(N1C(=O)C2CC2C1=O)C(F)(F)F
InChIInChI=1S/C8H9F3N2O2/c9-8(10,11)5(2-12)13-6(14)3-1-4(3)7(13)15/h3-5H,1-2,12H2
InChIKeyNYVICGNDNYSRPR-UHFFFAOYSA-N
MW222.17 g/mol
LogP-0.12
Rot. Bonds2

About 3-(3-amino-1,1,1-trifluoropropan-2-yl)-3-azabicyclo[3.1.0]hexane-2,4-dione

3-(3-amino-1,1,1-trifluoropropan-2-yl)-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 64836401) has the molecular formula C8H9F3N2O2 and a molecular weight of 222.17 g/mol. Its IUPAC name is 3-(3-amino-1,1,1-trifluoropropan-2-yl)-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name3-(3-amino-1,1,1-trifluoropropan-2-yl)-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID64836401
Molecular FormulaC8H9F3N2O2
Molecular Weight222.17 g/mol
Exact Mass222.06
IUPAC Name3-(3-amino-1,1,1-trifluoropropan-2-yl)-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESNCC(N1C(=O)C2CC2C1=O)C(F)(F)F
InChIInChI=1S/C8H9F3N2O2/c9-8(10,11)5(2-12)13-6(14)3-1-4(3)7(13)15/h3-5H,1-2,12H2
InChIKeyNYVICGNDNYSRPR-UHFFFAOYSA-N
XLogP-0.12
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.17
LogP ≤ 5-0.12
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-amino-1,1,1-trifluoropropan-2-yl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of 3-(3-amino-1,1,1-trifluoropropan-2-yl)-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 64836401) is 3-(3-amino-1,1,1-trifluoropropan-2-yl)-3-azabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for 3-(3-amino-1,1,1-trifluoropropan-2-yl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for 3-(3-amino-1,1,1-trifluoropropan-2-yl)-3-azabicyclo[3.1.0]hexane-2,4-dione is NCC(N1C(=O)C2CC2C1=O)C(F)(F)F.
What is the InChIKey of 3-(3-amino-1,1,1-trifluoropropan-2-yl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is NYVICGNDNYSRPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O2/c9-8(10,11)5(2-12)13-6(14)3-1-4(3)7(13)15/h3-5H,1-2,12H2.
What are the key properties of 3-(3-amino-1,1,1-trifluoropropan-2-yl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
3-(3-amino-1,1,1-trifluoropropan-2-yl)-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 222.17 g/mol, XLogP of -0.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-1,1,1-trifluoropropan-2-yl)-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 64836401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).