1-piperazin-1-yl-2-(trifluoromethyl)propane-1,3-diimine

C8H13F3N4 — CID 123487924

IUPAC1-piperazin-1-yl-2-(trifluoromethyl)propane-1,3-diimine
SMILES[H]/N=C(/C(/C=N/[H])C(F)(F)F)N1CCNCC1
InChIInChI=1S/C8H13F3N4/c9-8(10,11)6(5-12)7(13)15-3-1-14-2-4-15/h5-6,12-14H,1-4H2/b12-5+,13-7-
InChIKeyKXPWXXARVDNURQ-IPLLNPCOSA-N
MW222.21 g/mol
LogP0.70
Rot. Bonds2

About 1-piperazin-1-yl-2-(trifluoromethyl)propane-1,3-diimine

1-piperazin-1-yl-2-(trifluoromethyl)propane-1,3-diimine (PubChem CID 123487924) has the molecular formula C8H13F3N4 and a molecular weight of 222.21 g/mol. Its IUPAC name is 1-piperazin-1-yl-2-(trifluoromethyl)propane-1,3-diimine.

Molecular Properties

Compound Name1-piperazin-1-yl-2-(trifluoromethyl)propane-1,3-diimine
PubChem CID123487924
Molecular FormulaC8H13F3N4
Molecular Weight222.21 g/mol
Exact Mass222.11
IUPAC Name1-piperazin-1-yl-2-(trifluoromethyl)propane-1,3-diimine
SMILES[H]/N=C(/C(/C=N/[H])C(F)(F)F)N1CCNCC1
InChIInChI=1S/C8H13F3N4/c9-8(10,11)6(5-12)7(13)15-3-1-14-2-4-15/h5-6,12-14H,1-4H2/b12-5+,13-7-
InChIKeyKXPWXXARVDNURQ-IPLLNPCOSA-N
XLogP0.70
TPSA62.97 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.21
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-piperazin-1-yl-2-(trifluoromethyl)propane-1,3-diimine?
The IUPAC name of 1-piperazin-1-yl-2-(trifluoromethyl)propane-1,3-diimine (CID 123487924) is 1-piperazin-1-yl-2-(trifluoromethyl)propane-1,3-diimine.
What is the SMILES notation for 1-piperazin-1-yl-2-(trifluoromethyl)propane-1,3-diimine?
The canonical SMILES for 1-piperazin-1-yl-2-(trifluoromethyl)propane-1,3-diimine is [H]/N=C(/C(/C=N/[H])C(F)(F)F)N1CCNCC1.
What is the InChIKey of 1-piperazin-1-yl-2-(trifluoromethyl)propane-1,3-diimine?
The InChIKey is KXPWXXARVDNURQ-IPLLNPCOSA-N. The full InChI is InChI=1S/C8H13F3N4/c9-8(10,11)6(5-12)7(13)15-3-1-14-2-4-15/h5-6,12-14H,1-4H2/b12-5+,13-7-.
What are the key properties of 1-piperazin-1-yl-2-(trifluoromethyl)propane-1,3-diimine?
1-piperazin-1-yl-2-(trifluoromethyl)propane-1,3-diimine has a molecular weight of 222.21 g/mol, XLogP of 0.70, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-piperazin-1-yl-2-(trifluoromethyl)propane-1,3-diimine is sourced from PubChem (CID 123487924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).