2,2-dimethyl-1-[6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]propan-1-one

C12H19F3N2O — CID 126750261

IUPAC2,2-dimethyl-1-[6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]propan-1-one
SMILESCC(C)(C)C(=O)N1CC2CC(C1)N2CC(F)(F)F
InChIInChI=1S/C12H19F3N2O/c1-11(2,3)10(18)16-5-8-4-9(6-16)17(8)7-12(13,14)15/h8-9H,4-7H2,1-3H3
InChIKeyLCGWBISUDGSHRP-UHFFFAOYSA-N
MW264.29 g/mol
LogP1.88
Rot. Bonds1

About 2,2-dimethyl-1-[6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]propan-1-one

2,2-dimethyl-1-[6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]propan-1-one (PubChem CID 126750261) has the molecular formula C12H19F3N2O and a molecular weight of 264.29 g/mol. Its IUPAC name is 2,2-dimethyl-1-[6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-[6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]propan-1-one
PubChem CID126750261
Molecular FormulaC12H19F3N2O
Molecular Weight264.29 g/mol
Exact Mass264.14
IUPAC Name2,2-dimethyl-1-[6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]propan-1-one
SMILESCC(C)(C)C(=O)N1CC2CC(C1)N2CC(F)(F)F
InChIInChI=1S/C12H19F3N2O/c1-11(2,3)10(18)16-5-8-4-9(6-16)17(8)7-12(13,14)15/h8-9H,4-7H2,1-3H3
InChIKeyLCGWBISUDGSHRP-UHFFFAOYSA-N
XLogP1.88
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.29
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]propan-1-one?
The IUPAC name of 2,2-dimethyl-1-[6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]propan-1-one (CID 126750261) is 2,2-dimethyl-1-[6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-[6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-[6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]propan-1-one is CC(C)(C)C(=O)N1CC2CC(C1)N2CC(F)(F)F.
What is the InChIKey of 2,2-dimethyl-1-[6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]propan-1-one?
The InChIKey is LCGWBISUDGSHRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O/c1-11(2,3)10(18)16-5-8-4-9(6-16)17(8)7-12(13,14)15/h8-9H,4-7H2,1-3H3.
What are the key properties of 2,2-dimethyl-1-[6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]propan-1-one?
2,2-dimethyl-1-[6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]propan-1-one has a molecular weight of 264.29 g/mol, XLogP of 1.88, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]propan-1-one is sourced from PubChem (CID 126750261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).