3-chloro-1-[2-(1-fluorocyclohexyl)-2-iminoethyl]pyrazin-2-imine

C12H16ClFN4 — CID 139314186

IUPAC3-chloro-1-[2-(1-fluorocyclohexyl)-2-iminoethyl]pyrazin-2-imine
SMILES[H]/N=C(/Cn1ccnc(Cl)/c1=N\[H])C1(F)CCCCC1
InChIInChI=1S/C12H16ClFN4/c13-10-11(16)18(7-6-17-10)8-9(15)12(14)4-2-1-3-5-12/h6-7,15-16H,1-5,8H2/b15-9-,16-11+
InChIKeyNFHARHWYXBYVRZ-HEKJOVTRSA-N
MW270.74 g/mol
LogP2.71
Rot. Bonds3

About 3-chloro-1-[2-(1-fluorocyclohexyl)-2-iminoethyl]pyrazin-2-imine

3-chloro-1-[2-(1-fluorocyclohexyl)-2-iminoethyl]pyrazin-2-imine (PubChem CID 139314186) has the molecular formula C12H16ClFN4 and a molecular weight of 270.74 g/mol. Its IUPAC name is 3-chloro-1-[2-(1-fluorocyclohexyl)-2-iminoethyl]pyrazin-2-imine.

Molecular Properties

Compound Name3-chloro-1-[2-(1-fluorocyclohexyl)-2-iminoethyl]pyrazin-2-imine
PubChem CID139314186
Molecular FormulaC12H16ClFN4
Molecular Weight270.74 g/mol
Exact Mass270.10
IUPAC Name3-chloro-1-[2-(1-fluorocyclohexyl)-2-iminoethyl]pyrazin-2-imine
SMILES[H]/N=C(/Cn1ccnc(Cl)/c1=N\[H])C1(F)CCCCC1
InChIInChI=1S/C12H16ClFN4/c13-10-11(16)18(7-6-17-10)8-9(15)12(14)4-2-1-3-5-12/h6-7,15-16H,1-5,8H2/b15-9-,16-11+
InChIKeyNFHARHWYXBYVRZ-HEKJOVTRSA-N
XLogP2.71
TPSA65.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.74
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[2-(1-fluorocyclohexyl)-2-iminoethyl]pyrazin-2-imine?
The IUPAC name of 3-chloro-1-[2-(1-fluorocyclohexyl)-2-iminoethyl]pyrazin-2-imine (CID 139314186) is 3-chloro-1-[2-(1-fluorocyclohexyl)-2-iminoethyl]pyrazin-2-imine.
What is the SMILES notation for 3-chloro-1-[2-(1-fluorocyclohexyl)-2-iminoethyl]pyrazin-2-imine?
The canonical SMILES for 3-chloro-1-[2-(1-fluorocyclohexyl)-2-iminoethyl]pyrazin-2-imine is [H]/N=C(/Cn1ccnc(Cl)/c1=N\[H])C1(F)CCCCC1.
What is the InChIKey of 3-chloro-1-[2-(1-fluorocyclohexyl)-2-iminoethyl]pyrazin-2-imine?
The InChIKey is NFHARHWYXBYVRZ-HEKJOVTRSA-N. The full InChI is InChI=1S/C12H16ClFN4/c13-10-11(16)18(7-6-17-10)8-9(15)12(14)4-2-1-3-5-12/h6-7,15-16H,1-5,8H2/b15-9-,16-11+.
What are the key properties of 3-chloro-1-[2-(1-fluorocyclohexyl)-2-iminoethyl]pyrazin-2-imine?
3-chloro-1-[2-(1-fluorocyclohexyl)-2-iminoethyl]pyrazin-2-imine has a molecular weight of 270.74 g/mol, XLogP of 2.71, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[2-(1-fluorocyclohexyl)-2-iminoethyl]pyrazin-2-imine is sourced from PubChem (CID 139314186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).