4-butyl-1-(2,2,2-trifluoroethanimidoyl)piperazin-2-imine

C10H17F3N4 — CID 163969478

IUPAC4-butyl-1-(2,2,2-trifluoroethanimidoyl)piperazin-2-imine
SMILES[H]/N=C1\CN(CCCC)CCN1/C(=N/[H])C(F)(F)F
InChIInChI=1S/C10H17F3N4/c1-2-3-4-16-5-6-17(8(14)7-16)9(15)10(11,12)13/h14-15H,2-7H2,1H3/b14-8+,15-9+
InChIKeySOSJRLQRWDSYKI-VOMDNODZSA-N
MW250.27 g/mol
LogP1.92
Rot. Bonds3

About 4-butyl-1-(2,2,2-trifluoroethanimidoyl)piperazin-2-imine

4-butyl-1-(2,2,2-trifluoroethanimidoyl)piperazin-2-imine (PubChem CID 163969478) has the molecular formula C10H17F3N4 and a molecular weight of 250.27 g/mol. Its IUPAC name is 4-butyl-1-(2,2,2-trifluoroethanimidoyl)piperazin-2-imine.

Molecular Properties

Compound Name4-butyl-1-(2,2,2-trifluoroethanimidoyl)piperazin-2-imine
PubChem CID163969478
Molecular FormulaC10H17F3N4
Molecular Weight250.27 g/mol
Exact Mass250.14
IUPAC Name4-butyl-1-(2,2,2-trifluoroethanimidoyl)piperazin-2-imine
SMILES[H]/N=C1\CN(CCCC)CCN1/C(=N/[H])C(F)(F)F
InChIInChI=1S/C10H17F3N4/c1-2-3-4-16-5-6-17(8(14)7-16)9(15)10(11,12)13/h14-15H,2-7H2,1H3/b14-8+,15-9+
InChIKeySOSJRLQRWDSYKI-VOMDNODZSA-N
XLogP1.92
TPSA54.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 51.92
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-butyl-1-(2,2,2-trifluoroethanimidoyl)piperazin-2-imine?
The IUPAC name of 4-butyl-1-(2,2,2-trifluoroethanimidoyl)piperazin-2-imine (CID 163969478) is 4-butyl-1-(2,2,2-trifluoroethanimidoyl)piperazin-2-imine.
What is the SMILES notation for 4-butyl-1-(2,2,2-trifluoroethanimidoyl)piperazin-2-imine?
The canonical SMILES for 4-butyl-1-(2,2,2-trifluoroethanimidoyl)piperazin-2-imine is [H]/N=C1\CN(CCCC)CCN1/C(=N/[H])C(F)(F)F.
What is the InChIKey of 4-butyl-1-(2,2,2-trifluoroethanimidoyl)piperazin-2-imine?
The InChIKey is SOSJRLQRWDSYKI-VOMDNODZSA-N. The full InChI is InChI=1S/C10H17F3N4/c1-2-3-4-16-5-6-17(8(14)7-16)9(15)10(11,12)13/h14-15H,2-7H2,1H3/b14-8+,15-9+.
What are the key properties of 4-butyl-1-(2,2,2-trifluoroethanimidoyl)piperazin-2-imine?
4-butyl-1-(2,2,2-trifluoroethanimidoyl)piperazin-2-imine has a molecular weight of 250.27 g/mol, XLogP of 1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1-(2,2,2-trifluoroethanimidoyl)piperazin-2-imine is sourced from PubChem (CID 163969478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).