6-methyl-1-(2,2,2-trifluoroethanimidoyl)-3-(2,2,2-trifluoroethyl)piperazin-2-imine

C9H12F6N4 — CID 144563768

IUPAC6-methyl-1-(2,2,2-trifluoroethanimidoyl)-3-(2,2,2-trifluoroethyl)piperazin-2-imine
SMILES[H]/N=C1\C(CC(F)(F)F)NCC(C)N1/C(=N/[H])C(F)(F)F
InChIInChI=1S/C9H12F6N4/c1-4-3-18-5(2-8(10,11)12)6(16)19(4)7(17)9(13,14)15/h4-5,16-18H,2-3H2,1H3/b16-6+,17-7+
InChIKeyZPZYTOBXOOASOV-KGMKFKQSSA-N
MW290.21 g/mol
LogP2.12
Rot. Bonds1

About 6-methyl-1-(2,2,2-trifluoroethanimidoyl)-3-(2,2,2-trifluoroethyl)piperazin-2-imine

6-methyl-1-(2,2,2-trifluoroethanimidoyl)-3-(2,2,2-trifluoroethyl)piperazin-2-imine (PubChem CID 144563768) has the molecular formula C9H12F6N4 and a molecular weight of 290.21 g/mol. Its IUPAC name is 6-methyl-1-(2,2,2-trifluoroethanimidoyl)-3-(2,2,2-trifluoroethyl)piperazin-2-imine.

Molecular Properties

Compound Name6-methyl-1-(2,2,2-trifluoroethanimidoyl)-3-(2,2,2-trifluoroethyl)piperazin-2-imine
PubChem CID144563768
Molecular FormulaC9H12F6N4
Molecular Weight290.21 g/mol
Exact Mass290.10
IUPAC Name6-methyl-1-(2,2,2-trifluoroethanimidoyl)-3-(2,2,2-trifluoroethyl)piperazin-2-imine
SMILES[H]/N=C1\C(CC(F)(F)F)NCC(C)N1/C(=N/[H])C(F)(F)F
InChIInChI=1S/C9H12F6N4/c1-4-3-18-5(2-8(10,11)12)6(16)19(4)7(17)9(13,14)15/h4-5,16-18H,2-3H2,1H3/b16-6+,17-7+
InChIKeyZPZYTOBXOOASOV-KGMKFKQSSA-N
XLogP2.12
TPSA62.97 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.21
LogP ≤ 52.12
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 6-methyl-1-(2,2,2-trifluoroethanimidoyl)-3-(2,2,2-trifluoroethyl)piperazin-2-imine?
The IUPAC name of 6-methyl-1-(2,2,2-trifluoroethanimidoyl)-3-(2,2,2-trifluoroethyl)piperazin-2-imine (CID 144563768) is 6-methyl-1-(2,2,2-trifluoroethanimidoyl)-3-(2,2,2-trifluoroethyl)piperazin-2-imine.
What is the SMILES notation for 6-methyl-1-(2,2,2-trifluoroethanimidoyl)-3-(2,2,2-trifluoroethyl)piperazin-2-imine?
The canonical SMILES for 6-methyl-1-(2,2,2-trifluoroethanimidoyl)-3-(2,2,2-trifluoroethyl)piperazin-2-imine is [H]/N=C1\C(CC(F)(F)F)NCC(C)N1/C(=N/[H])C(F)(F)F.
What is the InChIKey of 6-methyl-1-(2,2,2-trifluoroethanimidoyl)-3-(2,2,2-trifluoroethyl)piperazin-2-imine?
The InChIKey is ZPZYTOBXOOASOV-KGMKFKQSSA-N. The full InChI is InChI=1S/C9H12F6N4/c1-4-3-18-5(2-8(10,11)12)6(16)19(4)7(17)9(13,14)15/h4-5,16-18H,2-3H2,1H3/b16-6+,17-7+.
What are the key properties of 6-methyl-1-(2,2,2-trifluoroethanimidoyl)-3-(2,2,2-trifluoroethyl)piperazin-2-imine?
6-methyl-1-(2,2,2-trifluoroethanimidoyl)-3-(2,2,2-trifluoroethyl)piperazin-2-imine has a molecular weight of 290.21 g/mol, XLogP of 2.12, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1-(2,2,2-trifluoroethanimidoyl)-3-(2,2,2-trifluoroethyl)piperazin-2-imine is sourced from PubChem (CID 144563768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).