4-propan-2-yl-1-(2,2,2-trifluoroethanimidoyl)piperazin-2-imine

C9H15F3N4 — CID 138552371

IUPAC4-propan-2-yl-1-(2,2,2-trifluoroethanimidoyl)piperazin-2-imine
SMILES[H]/N=C1\CN(C(C)C)CCN1/C(=N/[H])C(F)(F)F
InChIInChI=1S/C9H15F3N4/c1-6(2)15-3-4-16(7(13)5-15)8(14)9(10,11)12/h6,13-14H,3-5H2,1-2H3/b13-7+,14-8+
InChIKeyVZMXDGLHWGKSNN-FNCQTZNRSA-N
MW236.24 g/mol
LogP1.53
Rot. Bonds1

About 4-propan-2-yl-1-(2,2,2-trifluoroethanimidoyl)piperazin-2-imine

4-propan-2-yl-1-(2,2,2-trifluoroethanimidoyl)piperazin-2-imine (PubChem CID 138552371) has the molecular formula C9H15F3N4 and a molecular weight of 236.24 g/mol. Its IUPAC name is 4-propan-2-yl-1-(2,2,2-trifluoroethanimidoyl)piperazin-2-imine.

Molecular Properties

Compound Name4-propan-2-yl-1-(2,2,2-trifluoroethanimidoyl)piperazin-2-imine
PubChem CID138552371
Molecular FormulaC9H15F3N4
Molecular Weight236.24 g/mol
Exact Mass236.12
IUPAC Name4-propan-2-yl-1-(2,2,2-trifluoroethanimidoyl)piperazin-2-imine
SMILES[H]/N=C1\CN(C(C)C)CCN1/C(=N/[H])C(F)(F)F
InChIInChI=1S/C9H15F3N4/c1-6(2)15-3-4-16(7(13)5-15)8(14)9(10,11)12/h6,13-14H,3-5H2,1-2H3/b13-7+,14-8+
InChIKeyVZMXDGLHWGKSNN-FNCQTZNRSA-N
XLogP1.53
TPSA54.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.24
LogP ≤ 51.53
H-Bond Donors ≤ 52
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 4-propan-2-yl-1-(2,2,2-trifluoroethanimidoyl)piperazin-2-imine?
The IUPAC name of 4-propan-2-yl-1-(2,2,2-trifluoroethanimidoyl)piperazin-2-imine (CID 138552371) is 4-propan-2-yl-1-(2,2,2-trifluoroethanimidoyl)piperazin-2-imine.
What is the SMILES notation for 4-propan-2-yl-1-(2,2,2-trifluoroethanimidoyl)piperazin-2-imine?
The canonical SMILES for 4-propan-2-yl-1-(2,2,2-trifluoroethanimidoyl)piperazin-2-imine is [H]/N=C1\CN(C(C)C)CCN1/C(=N/[H])C(F)(F)F.
What is the InChIKey of 4-propan-2-yl-1-(2,2,2-trifluoroethanimidoyl)piperazin-2-imine?
The InChIKey is VZMXDGLHWGKSNN-FNCQTZNRSA-N. The full InChI is InChI=1S/C9H15F3N4/c1-6(2)15-3-4-16(7(13)5-15)8(14)9(10,11)12/h6,13-14H,3-5H2,1-2H3/b13-7+,14-8+.
What are the key properties of 4-propan-2-yl-1-(2,2,2-trifluoroethanimidoyl)piperazin-2-imine?
4-propan-2-yl-1-(2,2,2-trifluoroethanimidoyl)piperazin-2-imine has a molecular weight of 236.24 g/mol, XLogP of 1.53, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-1-(2,2,2-trifluoroethanimidoyl)piperazin-2-imine is sourced from PubChem (CID 138552371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).