2-prop-1-ynylpiperazine;bis(2,2,2-trifluoroacetic acid)

C11H14F6N2O4 — CID 86670441

IUPAC2-prop-1-ynylpiperazine;bis(2,2,2-trifluoroacetic acid)
SMILESCC#CC1CNCCN1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C7H12N2.2C2HF3O2/c1-2-3-7-6-8-4-5-9-7;2*3-2(4,5)1(6)7/h7-9H,4-6H2,1H3;2*(H,6,7)
InChIKeyLDBODDFTZUVWEI-UHFFFAOYSA-N
MW352.23 g/mol
LogP0.84
Rot. Bonds

About 2-prop-1-ynylpiperazine;bis(2,2,2-trifluoroacetic acid)

2-prop-1-ynylpiperazine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 86670441) has the molecular formula C11H14F6N2O4 and a molecular weight of 352.23 g/mol. Its IUPAC name is 2-prop-1-ynylpiperazine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-prop-1-ynylpiperazine;bis(2,2,2-trifluoroacetic acid)
PubChem CID86670441
Molecular FormulaC11H14F6N2O4
Molecular Weight352.23 g/mol
Exact Mass352.09
IUPAC Name2-prop-1-ynylpiperazine;bis(2,2,2-trifluoroacetic acid)
SMILESCC#CC1CNCCN1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C7H12N2.2C2HF3O2/c1-2-3-7-6-8-4-5-9-7;2*3-2(4,5)1(6)7/h7-9H,4-6H2,1H3;2*(H,6,7)
InChIKeyLDBODDFTZUVWEI-UHFFFAOYSA-N
XLogP0.84
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 50.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-prop-1-ynylpiperazine;bis(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-prop-1-ynylpiperazine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-prop-1-ynylpiperazine;bis(2,2,2-trifluoroacetic acid) (CID 86670441) is 2-prop-1-ynylpiperazine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-prop-1-ynylpiperazine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-prop-1-ynylpiperazine;bis(2,2,2-trifluoroacetic acid) is CC#CC1CNCCN1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-prop-1-ynylpiperazine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is LDBODDFTZUVWEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2.2C2HF3O2/c1-2-3-7-6-8-4-5-9-7;2*3-2(4,5)1(6)7/h7-9H,4-6H2,1H3;2*(H,6,7).
What are the key properties of 2-prop-1-ynylpiperazine;bis(2,2,2-trifluoroacetic acid)?
2-prop-1-ynylpiperazine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 352.23 g/mol, XLogP of 0.84, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-1-ynylpiperazine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 86670441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).