4,4,4-trifluoro-1-(4-methylpiperazin-1-yl)butan-1-imine

C9H16F3N3 — CID 79964690

IUPAC4,4,4-trifluoro-1-(4-methylpiperazin-1-yl)butan-1-imine
SMILES[H]/N=C(\CCC(F)(F)F)N1CCN(C)CC1
InChIInChI=1S/C9H16F3N3/c1-14-4-6-15(7-5-14)8(13)2-3-9(10,11)12/h13H,2-7H2,1H3/b13-8+
InChIKeyISHRMYZBXWALHK-MDWZMJQESA-N
MW223.24 g/mol
LogP1.55
Rot. Bonds2

About 4,4,4-trifluoro-1-(4-methylpiperazin-1-yl)butan-1-imine

4,4,4-trifluoro-1-(4-methylpiperazin-1-yl)butan-1-imine (PubChem CID 79964690) has the molecular formula C9H16F3N3 and a molecular weight of 223.24 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-(4-methylpiperazin-1-yl)butan-1-imine.

Molecular Properties

Compound Name4,4,4-trifluoro-1-(4-methylpiperazin-1-yl)butan-1-imine
PubChem CID79964690
Molecular FormulaC9H16F3N3
Molecular Weight223.24 g/mol
Exact Mass223.13
IUPAC Name4,4,4-trifluoro-1-(4-methylpiperazin-1-yl)butan-1-imine
SMILES[H]/N=C(\CCC(F)(F)F)N1CCN(C)CC1
InChIInChI=1S/C9H16F3N3/c1-14-4-6-15(7-5-14)8(13)2-3-9(10,11)12/h13H,2-7H2,1H3/b13-8+
InChIKeyISHRMYZBXWALHK-MDWZMJQESA-N
XLogP1.55
TPSA30.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.24
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4,4,4-trifluoro-1-(4-methylpiperazin-1-yl)butan-1-imine?
The IUPAC name of 4,4,4-trifluoro-1-(4-methylpiperazin-1-yl)butan-1-imine (CID 79964690) is 4,4,4-trifluoro-1-(4-methylpiperazin-1-yl)butan-1-imine.
What is the SMILES notation for 4,4,4-trifluoro-1-(4-methylpiperazin-1-yl)butan-1-imine?
The canonical SMILES for 4,4,4-trifluoro-1-(4-methylpiperazin-1-yl)butan-1-imine is [H]/N=C(\CCC(F)(F)F)N1CCN(C)CC1.
What is the InChIKey of 4,4,4-trifluoro-1-(4-methylpiperazin-1-yl)butan-1-imine?
The InChIKey is ISHRMYZBXWALHK-MDWZMJQESA-N. The full InChI is InChI=1S/C9H16F3N3/c1-14-4-6-15(7-5-14)8(13)2-3-9(10,11)12/h13H,2-7H2,1H3/b13-8+.
What are the key properties of 4,4,4-trifluoro-1-(4-methylpiperazin-1-yl)butan-1-imine?
4,4,4-trifluoro-1-(4-methylpiperazin-1-yl)butan-1-imine has a molecular weight of 223.24 g/mol, XLogP of 1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-(4-methylpiperazin-1-yl)butan-1-imine is sourced from PubChem (CID 79964690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).