1-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3,3,3-trifluoropropan-1-one

C8H11F3N2O — CID 53242123

IUPAC1-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3,3,3-trifluoropropan-1-one
SMILESO=C(CC(F)(F)F)N1CC2CC(C1)N2
InChIInChI=1S/C8H11F3N2O/c9-8(10,11)2-7(14)13-3-5-1-6(4-13)12-5/h5-6,12H,1-4H2
InChIKeyGCHKSWJZAVOWBF-UHFFFAOYSA-N
MW208.18 g/mol
LogP0.51
Rot. Bonds1

About 1-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3,3,3-trifluoropropan-1-one

1-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3,3,3-trifluoropropan-1-one (PubChem CID 53242123) has the molecular formula C8H11F3N2O and a molecular weight of 208.18 g/mol. Its IUPAC name is 1-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3,3,3-trifluoropropan-1-one.

Molecular Properties

Compound Name1-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3,3,3-trifluoropropan-1-one
PubChem CID53242123
Molecular FormulaC8H11F3N2O
Molecular Weight208.18 g/mol
Exact Mass208.08
IUPAC Name1-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3,3,3-trifluoropropan-1-one
SMILESO=C(CC(F)(F)F)N1CC2CC(C1)N2
InChIInChI=1S/C8H11F3N2O/c9-8(10,11)2-7(14)13-3-5-1-6(4-13)12-5/h5-6,12H,1-4H2
InChIKeyGCHKSWJZAVOWBF-UHFFFAOYSA-N
XLogP0.51
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.18
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3,3,3-trifluoropropan-1-one?
The IUPAC name of 1-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3,3,3-trifluoropropan-1-one (CID 53242123) is 1-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3,3,3-trifluoropropan-1-one.
What is the SMILES notation for 1-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3,3,3-trifluoropropan-1-one?
The canonical SMILES for 1-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3,3,3-trifluoropropan-1-one is O=C(CC(F)(F)F)N1CC2CC(C1)N2.
What is the InChIKey of 1-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3,3,3-trifluoropropan-1-one?
The InChIKey is GCHKSWJZAVOWBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N2O/c9-8(10,11)2-7(14)13-3-5-1-6(4-13)12-5/h5-6,12H,1-4H2.
What are the key properties of 1-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3,3,3-trifluoropropan-1-one?
1-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3,3,3-trifluoropropan-1-one has a molecular weight of 208.18 g/mol, XLogP of 0.51, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3,3,3-trifluoropropan-1-one is sourced from PubChem (CID 53242123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).