3,6-diazabicyclo[3.1.1]heptane;2,2,2-trifluoroacetic acid

C7H11F3N2O2 — CID 175917461

IUPAC3,6-diazabicyclo[3.1.1]heptane;2,2,2-trifluoroacetic acid
SMILESC1NCC2CC1N2.O=C(O)C(F)(F)F
InChIInChI=1S/C5H10N2.C2HF3O2/c1-4-2-6-3-5(1)7-4;3-2(4,5)1(6)7/h4-7H,1-3H2;(H,6,7)
InChIKeyXOTFFEAWLJSJCB-UHFFFAOYSA-N
MW212.17 g/mol
LogP-0.05
Rot. Bonds

About 3,6-diazabicyclo[3.1.1]heptane;2,2,2-trifluoroacetic acid

3,6-diazabicyclo[3.1.1]heptane;2,2,2-trifluoroacetic acid (PubChem CID 175917461) has the molecular formula C7H11F3N2O2 and a molecular weight of 212.17 g/mol. Its IUPAC name is 3,6-diazabicyclo[3.1.1]heptane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3,6-diazabicyclo[3.1.1]heptane;2,2,2-trifluoroacetic acid
PubChem CID175917461
Molecular FormulaC7H11F3N2O2
Molecular Weight212.17 g/mol
Exact Mass212.08
IUPAC Name3,6-diazabicyclo[3.1.1]heptane;2,2,2-trifluoroacetic acid
SMILESC1NCC2CC1N2.O=C(O)C(F)(F)F
InChIInChI=1S/C5H10N2.C2HF3O2/c1-4-2-6-3-5(1)7-4;3-2(4,5)1(6)7/h4-7H,1-3H2;(H,6,7)
InChIKeyXOTFFEAWLJSJCB-UHFFFAOYSA-N
XLogP-0.05
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.17
LogP ≤ 5-0.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,6-diazabicyclo[3.1.1]heptane;2,2,2-trifluoroacetic acid?
The IUPAC name of 3,6-diazabicyclo[3.1.1]heptane;2,2,2-trifluoroacetic acid (CID 175917461) is 3,6-diazabicyclo[3.1.1]heptane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3,6-diazabicyclo[3.1.1]heptane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3,6-diazabicyclo[3.1.1]heptane;2,2,2-trifluoroacetic acid is C1NCC2CC1N2.O=C(O)C(F)(F)F.
What is the InChIKey of 3,6-diazabicyclo[3.1.1]heptane;2,2,2-trifluoroacetic acid?
The InChIKey is XOTFFEAWLJSJCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N2.C2HF3O2/c1-4-2-6-3-5(1)7-4;3-2(4,5)1(6)7/h4-7H,1-3H2;(H,6,7).
What are the key properties of 3,6-diazabicyclo[3.1.1]heptane;2,2,2-trifluoroacetic acid?
3,6-diazabicyclo[3.1.1]heptane;2,2,2-trifluoroacetic acid has a molecular weight of 212.17 g/mol, XLogP of -0.05, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-diazabicyclo[3.1.1]heptane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175917461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).