3-chloro-1-(3,3-difluoro-5,5-dimethylcyclohexanecarboximidoyl)pyrazin-2-imine

C13H17ClF2N4 — CID 142292838

IUPAC3-chloro-1-(3,3-difluoro-5,5-dimethylcyclohexanecarboximidoyl)pyrazin-2-imine
SMILES[H]/N=C(/C1CC(C)(C)CC(F)(F)C1)n1ccnc(Cl)/c1=N\[H]
InChIInChI=1S/C13H17ClF2N4/c1-12(2)5-8(6-13(15,16)7-12)10(17)20-4-3-19-9(14)11(20)18/h3-4,8,17-18H,5-7H2,1-2H3/b17-10-,18-11+
InChIKeyPNMJEBQTNGMCOA-ICFDZUSXSA-N
MW302.76 g/mol
LogP3.30
Rot. Bonds1

About 3-chloro-1-(3,3-difluoro-5,5-dimethylcyclohexanecarboximidoyl)pyrazin-2-imine

3-chloro-1-(3,3-difluoro-5,5-dimethylcyclohexanecarboximidoyl)pyrazin-2-imine (PubChem CID 142292838) has the molecular formula C13H17ClF2N4 and a molecular weight of 302.76 g/mol. Its IUPAC name is 3-chloro-1-(3,3-difluoro-5,5-dimethylcyclohexanecarboximidoyl)pyrazin-2-imine.

Molecular Properties

Compound Name3-chloro-1-(3,3-difluoro-5,5-dimethylcyclohexanecarboximidoyl)pyrazin-2-imine
PubChem CID142292838
Molecular FormulaC13H17ClF2N4
Molecular Weight302.76 g/mol
Exact Mass302.11
IUPAC Name3-chloro-1-(3,3-difluoro-5,5-dimethylcyclohexanecarboximidoyl)pyrazin-2-imine
SMILES[H]/N=C(/C1CC(C)(C)CC(F)(F)C1)n1ccnc(Cl)/c1=N\[H]
InChIInChI=1S/C13H17ClF2N4/c1-12(2)5-8(6-13(15,16)7-12)10(17)20-4-3-19-9(14)11(20)18/h3-4,8,17-18H,5-7H2,1-2H3/b17-10-,18-11+
InChIKeyPNMJEBQTNGMCOA-ICFDZUSXSA-N
XLogP3.30
TPSA65.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.76
LogP ≤ 53.30
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 3-chloro-1-(3,3-difluoro-5,5-dimethylcyclohexanecarboximidoyl)pyrazin-2-imine?
The IUPAC name of 3-chloro-1-(3,3-difluoro-5,5-dimethylcyclohexanecarboximidoyl)pyrazin-2-imine (CID 142292838) is 3-chloro-1-(3,3-difluoro-5,5-dimethylcyclohexanecarboximidoyl)pyrazin-2-imine.
What is the SMILES notation for 3-chloro-1-(3,3-difluoro-5,5-dimethylcyclohexanecarboximidoyl)pyrazin-2-imine?
The canonical SMILES for 3-chloro-1-(3,3-difluoro-5,5-dimethylcyclohexanecarboximidoyl)pyrazin-2-imine is [H]/N=C(/C1CC(C)(C)CC(F)(F)C1)n1ccnc(Cl)/c1=N\[H].
What is the InChIKey of 3-chloro-1-(3,3-difluoro-5,5-dimethylcyclohexanecarboximidoyl)pyrazin-2-imine?
The InChIKey is PNMJEBQTNGMCOA-ICFDZUSXSA-N. The full InChI is InChI=1S/C13H17ClF2N4/c1-12(2)5-8(6-13(15,16)7-12)10(17)20-4-3-19-9(14)11(20)18/h3-4,8,17-18H,5-7H2,1-2H3/b17-10-,18-11+.
What are the key properties of 3-chloro-1-(3,3-difluoro-5,5-dimethylcyclohexanecarboximidoyl)pyrazin-2-imine?
3-chloro-1-(3,3-difluoro-5,5-dimethylcyclohexanecarboximidoyl)pyrazin-2-imine has a molecular weight of 302.76 g/mol, XLogP of 3.30, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(3,3-difluoro-5,5-dimethylcyclohexanecarboximidoyl)pyrazin-2-imine is sourced from PubChem (CID 142292838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).