1-(2,2-difluoroethanimidoyl)-3-phenylpiperazin-2-imine

C12H14F2N4 — CID 139397170

IUPAC1-(2,2-difluoroethanimidoyl)-3-phenylpiperazin-2-imine
SMILES[H]/N=C1/C(c2ccccc2)NCCN1/C(=N/[H])C(F)F
InChIInChI=1S/C12H14F2N4/c13-10(14)12(16)18-7-6-17-9(11(18)15)8-4-2-1-3-5-8/h1-5,9-10,15-17H,6-7H2/b15-11-,16-12+
InChIKeyRJLVDIFALWMWBP-UKVBVZPVSA-N
MW252.27 g/mol
LogP1.85
Rot. Bonds2

About 1-(2,2-difluoroethanimidoyl)-3-phenylpiperazin-2-imine

1-(2,2-difluoroethanimidoyl)-3-phenylpiperazin-2-imine (PubChem CID 139397170) has the molecular formula C12H14F2N4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 1-(2,2-difluoroethanimidoyl)-3-phenylpiperazin-2-imine.

Molecular Properties

Compound Name1-(2,2-difluoroethanimidoyl)-3-phenylpiperazin-2-imine
PubChem CID139397170
Molecular FormulaC12H14F2N4
Molecular Weight252.27 g/mol
Exact Mass252.12
IUPAC Name1-(2,2-difluoroethanimidoyl)-3-phenylpiperazin-2-imine
SMILES[H]/N=C1/C(c2ccccc2)NCCN1/C(=N/[H])C(F)F
InChIInChI=1S/C12H14F2N4/c13-10(14)12(16)18-7-6-17-9(11(18)15)8-4-2-1-3-5-8/h1-5,9-10,15-17H,6-7H2/b15-11-,16-12+
InChIKeyRJLVDIFALWMWBP-UKVBVZPVSA-N
XLogP1.85
TPSA62.97 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.85
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 1-(2,2-difluoroethanimidoyl)-3-phenylpiperazin-2-imine?
The IUPAC name of 1-(2,2-difluoroethanimidoyl)-3-phenylpiperazin-2-imine (CID 139397170) is 1-(2,2-difluoroethanimidoyl)-3-phenylpiperazin-2-imine.
What is the SMILES notation for 1-(2,2-difluoroethanimidoyl)-3-phenylpiperazin-2-imine?
The canonical SMILES for 1-(2,2-difluoroethanimidoyl)-3-phenylpiperazin-2-imine is [H]/N=C1/C(c2ccccc2)NCCN1/C(=N/[H])C(F)F.
What is the InChIKey of 1-(2,2-difluoroethanimidoyl)-3-phenylpiperazin-2-imine?
The InChIKey is RJLVDIFALWMWBP-UKVBVZPVSA-N. The full InChI is InChI=1S/C12H14F2N4/c13-10(14)12(16)18-7-6-17-9(11(18)15)8-4-2-1-3-5-8/h1-5,9-10,15-17H,6-7H2/b15-11-,16-12+.
What are the key properties of 1-(2,2-difluoroethanimidoyl)-3-phenylpiperazin-2-imine?
1-(2,2-difluoroethanimidoyl)-3-phenylpiperazin-2-imine has a molecular weight of 252.27 g/mol, XLogP of 1.85, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethanimidoyl)-3-phenylpiperazin-2-imine is sourced from PubChem (CID 139397170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).