(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl-trifluoroboranuide

C8H10BF3NO2- — CID 64828471

IUPAC(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl-trifluoroboranuide
SMILESCC1(C)C2C(=O)N(C[B-](F)(F)F)C(=O)C21
InChIInChI=1S/C8H10BF3NO2/c1-8(2)4-5(8)7(15)13(6(4)14)3-9(10,11)12/h4-5H,3H2,1-2H3/q-1
InChIKeyGAMBNVYJHAVZRL-UHFFFAOYSA-N
MW219.98 g/mol
LogP1.01
Rot. Bonds2

About (6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl-trifluoroboranuide

(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl-trifluoroboranuide (PubChem CID 64828471) has the molecular formula C8H10BF3NO2- and a molecular weight of 219.98 g/mol. Its IUPAC name is (6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl-trifluoroboranuide.

Molecular Properties

Compound Name(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl-trifluoroboranuide
PubChem CID64828471
Molecular FormulaC8H10BF3NO2-
Molecular Weight219.98 g/mol
Exact Mass220.08
IUPAC Name(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl-trifluoroboranuide
SMILESCC1(C)C2C(=O)N(C[B-](F)(F)F)C(=O)C21
InChIInChI=1S/C8H10BF3NO2/c1-8(2)4-5(8)7(15)13(6(4)14)3-9(10,11)12/h4-5H,3H2,1-2H3/q-1
InChIKeyGAMBNVYJHAVZRL-UHFFFAOYSA-N
XLogP1.01
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.98
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl-trifluoroboranuide?
The IUPAC name of (6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl-trifluoroboranuide (CID 64828471) is (6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl-trifluoroboranuide.
What is the SMILES notation for (6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl-trifluoroboranuide?
The canonical SMILES for (6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl-trifluoroboranuide is CC1(C)C2C(=O)N(C[B-](F)(F)F)C(=O)C21.
What is the InChIKey of (6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl-trifluoroboranuide?
The InChIKey is GAMBNVYJHAVZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BF3NO2/c1-8(2)4-5(8)7(15)13(6(4)14)3-9(10,11)12/h4-5H,3H2,1-2H3/q-1.
What are the key properties of (6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl-trifluoroboranuide?
(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl-trifluoroboranuide has a molecular weight of 219.98 g/mol, XLogP of 1.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl-trifluoroboranuide is sourced from PubChem (CID 64828471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).