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

C12H10F2N4 — CID 139397088

IUPAC1-(2,2-difluoroethanimidoyl)-3-phenylpyrazin-2-imine
SMILES[H]/N=c1/c(-c2ccccc2)nccn1/C(=N/[H])C(F)F
InChIInChI=1S/C12H10F2N4/c13-10(14)12(16)18-7-6-17-9(11(18)15)8-4-2-1-3-5-8/h1-7,10,15-16H/b15-11-,16-12+
InChIKeyMJVRVVZCVFDGHH-UKVBVZPVSA-N
MW248.24 g/mol
LogP2.12
Rot. Bonds2

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

1-(2,2-difluoroethanimidoyl)-3-phenylpyrazin-2-imine (PubChem CID 139397088) has the molecular formula C12H10F2N4 and a molecular weight of 248.24 g/mol. Its IUPAC name is 1-(2,2-difluoroethanimidoyl)-3-phenylpyrazin-2-imine.

Molecular Properties

Compound Name1-(2,2-difluoroethanimidoyl)-3-phenylpyrazin-2-imine
PubChem CID139397088
Molecular FormulaC12H10F2N4
Molecular Weight248.24 g/mol
Exact Mass248.09
IUPAC Name1-(2,2-difluoroethanimidoyl)-3-phenylpyrazin-2-imine
SMILES[H]/N=c1/c(-c2ccccc2)nccn1/C(=N/[H])C(F)F
InChIInChI=1S/C12H10F2N4/c13-10(14)12(16)18-7-6-17-9(11(18)15)8-4-2-1-3-5-8/h1-7,10,15-16H/b15-11-,16-12+
InChIKeyMJVRVVZCVFDGHH-UKVBVZPVSA-N
XLogP2.12
TPSA65.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-phenylpyrazin-2-imine?
The IUPAC name of 1-(2,2-difluoroethanimidoyl)-3-phenylpyrazin-2-imine (CID 139397088) is 1-(2,2-difluoroethanimidoyl)-3-phenylpyrazin-2-imine.
What is the SMILES notation for 1-(2,2-difluoroethanimidoyl)-3-phenylpyrazin-2-imine?
The canonical SMILES for 1-(2,2-difluoroethanimidoyl)-3-phenylpyrazin-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-phenylpyrazin-2-imine?
The InChIKey is MJVRVVZCVFDGHH-UKVBVZPVSA-N. The full InChI is InChI=1S/C12H10F2N4/c13-10(14)12(16)18-7-6-17-9(11(18)15)8-4-2-1-3-5-8/h1-7,10,15-16H/b15-11-,16-12+.
What are the key properties of 1-(2,2-difluoroethanimidoyl)-3-phenylpyrazin-2-imine?
1-(2,2-difluoroethanimidoyl)-3-phenylpyrazin-2-imine has a molecular weight of 248.24 g/mol, XLogP of 2.12, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethanimidoyl)-3-phenylpyrazin-2-imine is sourced from PubChem (CID 139397088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).