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

C13H21F3N2O — CID 126750264

IUPAC2,2-dimethyl-1-[6-(3,3,3-trifluoropropyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]propan-1-one
SMILESCC(C)(C)C(=O)N1CC2CC(C1)N2CCC(F)(F)F
InChIInChI=1S/C13H21F3N2O/c1-12(2,3)11(19)17-7-9-6-10(8-17)18(9)5-4-13(14,15)16/h9-10H,4-8H2,1-3H3
InChIKeyIBZPKAOSFMEIDK-UHFFFAOYSA-N
MW278.32 g/mol
LogP2.27
Rot. Bonds2

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

2,2-dimethyl-1-[6-(3,3,3-trifluoropropyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]propan-1-one (PubChem CID 126750264) has the molecular formula C13H21F3N2O and a molecular weight of 278.32 g/mol. Its IUPAC name is 2,2-dimethyl-1-[6-(3,3,3-trifluoropropyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-[6-(3,3,3-trifluoropropyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]propan-1-one
PubChem CID126750264
Molecular FormulaC13H21F3N2O
Molecular Weight278.32 g/mol
Exact Mass278.16
IUPAC Name2,2-dimethyl-1-[6-(3,3,3-trifluoropropyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]propan-1-one
SMILESCC(C)(C)C(=O)N1CC2CC(C1)N2CCC(F)(F)F
InChIInChI=1S/C13H21F3N2O/c1-12(2,3)11(19)17-7-9-6-10(8-17)18(9)5-4-13(14,15)16/h9-10H,4-8H2,1-3H3
InChIKeyIBZPKAOSFMEIDK-UHFFFAOYSA-N
XLogP2.27
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 52.27
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-(3,3,3-trifluoropropyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]propan-1-one?
The IUPAC name of 2,2-dimethyl-1-[6-(3,3,3-trifluoropropyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]propan-1-one (CID 126750264) is 2,2-dimethyl-1-[6-(3,3,3-trifluoropropyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-[6-(3,3,3-trifluoropropyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-[6-(3,3,3-trifluoropropyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]propan-1-one is CC(C)(C)C(=O)N1CC2CC(C1)N2CCC(F)(F)F.
What is the InChIKey of 2,2-dimethyl-1-[6-(3,3,3-trifluoropropyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]propan-1-one?
The InChIKey is IBZPKAOSFMEIDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O/c1-12(2,3)11(19)17-7-9-6-10(8-17)18(9)5-4-13(14,15)16/h9-10H,4-8H2,1-3H3.
What are the key properties of 2,2-dimethyl-1-[6-(3,3,3-trifluoropropyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]propan-1-one?
2,2-dimethyl-1-[6-(3,3,3-trifluoropropyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]propan-1-one has a molecular weight of 278.32 g/mol, XLogP of 2.27, 2 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-(3,3,3-trifluoropropyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]propan-1-one is sourced from PubChem (CID 126750264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).