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

C11H14F6N2O4 — CID 87238358

IUPAC1-prop-2-ynylpiperazine;bis(2,2,2-trifluoroacetic acid)
SMILESC#CCN1CCNCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C7H12N2.2C2HF3O2/c1-2-5-9-6-3-8-4-7-9;2*3-2(4,5)1(6)7/h1,8H,3-7H2;2*(H,6,7)
InChIKeyLSKOTLLZMYFVGP-UHFFFAOYSA-N
MW352.23 g/mol
LogP0.79
Rot. Bonds1

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

1-prop-2-ynylpiperazine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87238358) has the molecular formula C11H14F6N2O4 and a molecular weight of 352.23 g/mol. Its IUPAC name is 1-prop-2-ynylpiperazine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-prop-2-ynylpiperazine;bis(2,2,2-trifluoroacetic acid)
PubChem CID87238358
Molecular FormulaC11H14F6N2O4
Molecular Weight352.23 g/mol
Exact Mass352.09
IUPAC Name1-prop-2-ynylpiperazine;bis(2,2,2-trifluoroacetic acid)
SMILESC#CCN1CCNCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C7H12N2.2C2HF3O2/c1-2-5-9-6-3-8-4-7-9;2*3-2(4,5)1(6)7/h1,8H,3-7H2;2*(H,6,7)
InChIKeyLSKOTLLZMYFVGP-UHFFFAOYSA-N
XLogP0.79
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methylpropyl)piperazine;2,2,2-trifluoroacetic acid
CID 118367131
1-piperazin-1-ylundec-10-yn-1-one;2,2,2-trifluoroacetic acid
CID 90101929
piperazine;bis(2,2,2-trifluoroacetic acid)
CID 88726631
oxalic acid;1-prop-2-ynylpiperidine
CID 71318911
5-(piperazin-1-ylmethyl)pyrimidine;2,2,2-trifluoroacetic acid
CID 170306096
pyrrolidine;2,2,2-trifluoroacetic acid
CID 56840277
2,2-dimethyl-4-piperazin-1-ylbutanoic acid;hydrochloride
CID 174708967
2-(2-piperazin-1-ylethoxy)ethyl acetate;2,2,2-trifluoroacetic acid
CID 70086364
prop-2-yn-1-amine;2,2,2-trifluoroacetic acid
CID 172715928
2-(dimethylamino)-1-piperazin-1-ylethanone;2,2,2-trifluoroacetic acid
CID 172785490
1-(pyridin-2-ylmethyl)piperazine;bis(2,2,2-trifluoroacetic acid)
CID 22648051
1-cyclobutylpiperazine;bis(2,2,2-trifluoroacetic acid)
CID 87187795

Frequently Asked Questions

What is the IUPAC name of 1-prop-2-ynylpiperazine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-prop-2-ynylpiperazine;bis(2,2,2-trifluoroacetic acid) (CID 87238358) is 1-prop-2-ynylpiperazine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-prop-2-ynylpiperazine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-prop-2-ynylpiperazine;bis(2,2,2-trifluoroacetic acid) is C#CCN1CCNCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-prop-2-ynylpiperazine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is LSKOTLLZMYFVGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2.2C2HF3O2/c1-2-5-9-6-3-8-4-7-9;2*3-2(4,5)1(6)7/h1,8H,3-7H2;2*(H,6,7).
What are the key properties of 1-prop-2-ynylpiperazine;bis(2,2,2-trifluoroacetic acid)?
1-prop-2-ynylpiperazine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 352.23 g/mol, XLogP of 0.79, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-ynylpiperazine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87238358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).