3-chloro-1-[3-(trifluoromethyl)cyclohexanecarboximidoyl]pyrazin-2-imine

C12H14ClF3N4 — CID 139313705

IUPAC3-chloro-1-[3-(trifluoromethyl)cyclohexanecarboximidoyl]pyrazin-2-imine
SMILES[H]/N=C(\C1CCCC(C(F)(F)F)C1)n1ccnc(Cl)/c1=N\[H]
InChIInChI=1S/C12H14ClF3N4/c13-9-11(18)20(5-4-19-9)10(17)7-2-1-3-8(6-7)12(14,15)16/h4-5,7-8,17-18H,1-3,6H2/b17-10+,18-11+
InChIKeyGZTDYSKKSHYSIV-ODPUSEOTSA-N
MW306.72 g/mol
LogP3.21
Rot. Bonds1

About 3-chloro-1-[3-(trifluoromethyl)cyclohexanecarboximidoyl]pyrazin-2-imine

3-chloro-1-[3-(trifluoromethyl)cyclohexanecarboximidoyl]pyrazin-2-imine (PubChem CID 139313705) has the molecular formula C12H14ClF3N4 and a molecular weight of 306.72 g/mol. Its IUPAC name is 3-chloro-1-[3-(trifluoromethyl)cyclohexanecarboximidoyl]pyrazin-2-imine.

Molecular Properties

Compound Name3-chloro-1-[3-(trifluoromethyl)cyclohexanecarboximidoyl]pyrazin-2-imine
PubChem CID139313705
Molecular FormulaC12H14ClF3N4
Molecular Weight306.72 g/mol
Exact Mass306.09
IUPAC Name3-chloro-1-[3-(trifluoromethyl)cyclohexanecarboximidoyl]pyrazin-2-imine
SMILES[H]/N=C(\C1CCCC(C(F)(F)F)C1)n1ccnc(Cl)/c1=N\[H]
InChIInChI=1S/C12H14ClF3N4/c13-9-11(18)20(5-4-19-9)10(17)7-2-1-3-8(6-7)12(14,15)16/h4-5,7-8,17-18H,1-3,6H2/b17-10+,18-11+
InChIKeyGZTDYSKKSHYSIV-ODPUSEOTSA-N
XLogP3.21
TPSA65.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.72
LogP ≤ 53.21
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-(trifluoromethyl)cyclohexanecarboximidoyl]pyrazin-2-imine?
The IUPAC name of 3-chloro-1-[3-(trifluoromethyl)cyclohexanecarboximidoyl]pyrazin-2-imine (CID 139313705) is 3-chloro-1-[3-(trifluoromethyl)cyclohexanecarboximidoyl]pyrazin-2-imine.
What is the SMILES notation for 3-chloro-1-[3-(trifluoromethyl)cyclohexanecarboximidoyl]pyrazin-2-imine?
The canonical SMILES for 3-chloro-1-[3-(trifluoromethyl)cyclohexanecarboximidoyl]pyrazin-2-imine is [H]/N=C(\C1CCCC(C(F)(F)F)C1)n1ccnc(Cl)/c1=N\[H].
What is the InChIKey of 3-chloro-1-[3-(trifluoromethyl)cyclohexanecarboximidoyl]pyrazin-2-imine?
The InChIKey is GZTDYSKKSHYSIV-ODPUSEOTSA-N. The full InChI is InChI=1S/C12H14ClF3N4/c13-9-11(18)20(5-4-19-9)10(17)7-2-1-3-8(6-7)12(14,15)16/h4-5,7-8,17-18H,1-3,6H2/b17-10+,18-11+.
What are the key properties of 3-chloro-1-[3-(trifluoromethyl)cyclohexanecarboximidoyl]pyrazin-2-imine?
3-chloro-1-[3-(trifluoromethyl)cyclohexanecarboximidoyl]pyrazin-2-imine has a molecular weight of 306.72 g/mol, XLogP of 3.21, 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-(trifluoromethyl)cyclohexanecarboximidoyl]pyrazin-2-imine is sourced from PubChem (CID 139313705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).