2,5-diazabicyclo[2.2.1]heptane;2,2,2-trifluoroacetic acid

C7H11F3N2O2 — CID 175784313

IUPAC2,5-diazabicyclo[2.2.1]heptane;2,2,2-trifluoroacetic acid
SMILESC1NC2CNC1C2.O=C(O)C(F)(F)F
InChIInChI=1S/C5H10N2.C2HF3O2/c1-4-2-6-5(1)3-7-4;3-2(4,5)1(6)7/h4-7H,1-3H2;(H,6,7)
InChIKeyAWHKONXBTGCRPF-UHFFFAOYSA-N
MW212.17 g/mol
LogP-0.05
Rot. Bonds

About 2,5-diazabicyclo[2.2.1]heptane;2,2,2-trifluoroacetic acid

2,5-diazabicyclo[2.2.1]heptane;2,2,2-trifluoroacetic acid (PubChem CID 175784313) has the molecular formula C7H11F3N2O2 and a molecular weight of 212.17 g/mol. Its IUPAC name is 2,5-diazabicyclo[2.2.1]heptane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2,5-diazabicyclo[2.2.1]heptane;2,2,2-trifluoroacetic acid
PubChem CID175784313
Molecular FormulaC7H11F3N2O2
Molecular Weight212.17 g/mol
Exact Mass212.08
IUPAC Name2,5-diazabicyclo[2.2.1]heptane;2,2,2-trifluoroacetic acid
SMILESC1NC2CNC1C2.O=C(O)C(F)(F)F
InChIInChI=1S/C5H10N2.C2HF3O2/c1-4-2-6-5(1)3-7-4;3-2(4,5)1(6)7/h4-7H,1-3H2;(H,6,7)
InChIKeyAWHKONXBTGCRPF-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

Analyze 2,5-diazabicyclo[2.2.1]heptane;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,5-diazabicyclo[2.2.1]heptane;2,2,2-trifluoroacetic acid?
The IUPAC name of 2,5-diazabicyclo[2.2.1]heptane;2,2,2-trifluoroacetic acid (CID 175784313) is 2,5-diazabicyclo[2.2.1]heptane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2,5-diazabicyclo[2.2.1]heptane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2,5-diazabicyclo[2.2.1]heptane;2,2,2-trifluoroacetic acid is C1NC2CNC1C2.O=C(O)C(F)(F)F.
What is the InChIKey of 2,5-diazabicyclo[2.2.1]heptane;2,2,2-trifluoroacetic acid?
The InChIKey is AWHKONXBTGCRPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N2.C2HF3O2/c1-4-2-6-5(1)3-7-4;3-2(4,5)1(6)7/h4-7H,1-3H2;(H,6,7).
What are the key properties of 2,5-diazabicyclo[2.2.1]heptane;2,2,2-trifluoroacetic acid?
2,5-diazabicyclo[2.2.1]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 2,5-diazabicyclo[2.2.1]heptane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175784313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).