3-benzyl-1-(2,2,2-trifluoroethanimidoyl)piperazin-2-imine

C13H15F3N4 — CID 139397092

IUPAC3-benzyl-1-(2,2,2-trifluoroethanimidoyl)piperazin-2-imine
SMILES[H]/N=C1\C(Cc2ccccc2)NCCN1/C(=N/[H])C(F)(F)F
InChIInChI=1S/C13H15F3N4/c14-13(15,16)12(18)20-7-6-19-10(11(20)17)8-9-4-2-1-3-5-9/h1-5,10,17-19H,6-8H2/b17-11+,18-12+
InChIKeyBQVCKJXINQLBEF-JYFOCSDGSA-N
MW284.28 g/mol
LogP2.02
Rot. Bonds2

About 3-benzyl-1-(2,2,2-trifluoroethanimidoyl)piperazin-2-imine

3-benzyl-1-(2,2,2-trifluoroethanimidoyl)piperazin-2-imine (PubChem CID 139397092) has the molecular formula C13H15F3N4 and a molecular weight of 284.28 g/mol. Its IUPAC name is 3-benzyl-1-(2,2,2-trifluoroethanimidoyl)piperazin-2-imine.

Molecular Properties

Compound Name3-benzyl-1-(2,2,2-trifluoroethanimidoyl)piperazin-2-imine
PubChem CID139397092
Molecular FormulaC13H15F3N4
Molecular Weight284.28 g/mol
Exact Mass284.12
IUPAC Name3-benzyl-1-(2,2,2-trifluoroethanimidoyl)piperazin-2-imine
SMILES[H]/N=C1\C(Cc2ccccc2)NCCN1/C(=N/[H])C(F)(F)F
InChIInChI=1S/C13H15F3N4/c14-13(15,16)12(18)20-7-6-19-10(11(20)17)8-9-4-2-1-3-5-9/h1-5,10,17-19H,6-8H2/b17-11+,18-12+
InChIKeyBQVCKJXINQLBEF-JYFOCSDGSA-N
XLogP2.02
TPSA62.97 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 52.02
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 3-benzyl-1-(2,2,2-trifluoroethanimidoyl)piperazin-2-imine?
The IUPAC name of 3-benzyl-1-(2,2,2-trifluoroethanimidoyl)piperazin-2-imine (CID 139397092) is 3-benzyl-1-(2,2,2-trifluoroethanimidoyl)piperazin-2-imine.
What is the SMILES notation for 3-benzyl-1-(2,2,2-trifluoroethanimidoyl)piperazin-2-imine?
The canonical SMILES for 3-benzyl-1-(2,2,2-trifluoroethanimidoyl)piperazin-2-imine is [H]/N=C1\C(Cc2ccccc2)NCCN1/C(=N/[H])C(F)(F)F.
What is the InChIKey of 3-benzyl-1-(2,2,2-trifluoroethanimidoyl)piperazin-2-imine?
The InChIKey is BQVCKJXINQLBEF-JYFOCSDGSA-N. The full InChI is InChI=1S/C13H15F3N4/c14-13(15,16)12(18)20-7-6-19-10(11(20)17)8-9-4-2-1-3-5-9/h1-5,10,17-19H,6-8H2/b17-11+,18-12+.
What are the key properties of 3-benzyl-1-(2,2,2-trifluoroethanimidoyl)piperazin-2-imine?
3-benzyl-1-(2,2,2-trifluoroethanimidoyl)piperazin-2-imine has a molecular weight of 284.28 g/mol, XLogP of 2.02, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-(2,2,2-trifluoroethanimidoyl)piperazin-2-imine is sourced from PubChem (CID 139397092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).