1-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-2,2,2-trifluoroethanone

C7H9F3N2O — CID 144814241

IUPAC1-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-2,2,2-trifluoroethanone
SMILESO=C(N1CC2CC(C1)N2)C(F)(F)F
InChIInChI=1S/C7H9F3N2O/c8-7(9,10)6(13)12-2-4-1-5(3-12)11-4/h4-5,11H,1-3H2
InChIKeyZCCKUUOLSMXPQR-UHFFFAOYSA-N
MW194.16 g/mol
LogP0.12
Rot. Bonds

About 1-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-2,2,2-trifluoroethanone

1-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-2,2,2-trifluoroethanone (PubChem CID 144814241) has the molecular formula C7H9F3N2O and a molecular weight of 194.16 g/mol. Its IUPAC name is 1-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-2,2,2-trifluoroethanone
PubChem CID144814241
Molecular FormulaC7H9F3N2O
Molecular Weight194.16 g/mol
Exact Mass194.07
IUPAC Name1-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-2,2,2-trifluoroethanone
SMILESO=C(N1CC2CC(C1)N2)C(F)(F)F
InChIInChI=1S/C7H9F3N2O/c8-7(9,10)6(13)12-2-4-1-5(3-12)11-4/h4-5,11H,1-3H2
InChIKeyZCCKUUOLSMXPQR-UHFFFAOYSA-N
XLogP0.12
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.16
LogP ≤ 50.12
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)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-2,2,2-trifluoroethanone (CID 144814241) is 1-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-2,2,2-trifluoroethanone is O=C(N1CC2CC(C1)N2)C(F)(F)F.
What is the InChIKey of 1-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-2,2,2-trifluoroethanone?
The InChIKey is ZCCKUUOLSMXPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3N2O/c8-7(9,10)6(13)12-2-4-1-5(3-12)11-4/h4-5,11H,1-3H2.
What are the key properties of 1-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-2,2,2-trifluoroethanone?
1-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-2,2,2-trifluoroethanone has a molecular weight of 194.16 g/mol, XLogP of 0.12, 0 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)-2,2,2-trifluoroethanone is sourced from PubChem (CID 144814241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).