3-imino-4-[3-(trifluoromethyl)cyclohexanecarboximidoyl]pyrazin-2-amine

C12H16F3N5 — CID 139314142

IUPAC3-imino-4-[3-(trifluoromethyl)cyclohexanecarboximidoyl]pyrazin-2-amine
SMILES[H]/N=C(\C1CCCC(C(F)(F)F)C1)n1ccnc(N)/c1=N\[H]
InChIInChI=1S/C12H16F3N5/c13-12(14,15)8-3-1-2-7(6-8)10(17)20-5-4-19-9(16)11(20)18/h4-5,7-8,17-18H,1-3,6H2,(H2,16,19)/b17-10+,18-11+
InChIKeyNWEFMKNPEOFUAU-ODPUSEOTSA-N
MW287.29 g/mol
LogP2.14
Rot. Bonds1

About 3-imino-4-[3-(trifluoromethyl)cyclohexanecarboximidoyl]pyrazin-2-amine

3-imino-4-[3-(trifluoromethyl)cyclohexanecarboximidoyl]pyrazin-2-amine (PubChem CID 139314142) has the molecular formula C12H16F3N5 and a molecular weight of 287.29 g/mol. Its IUPAC name is 3-imino-4-[3-(trifluoromethyl)cyclohexanecarboximidoyl]pyrazin-2-amine.

Molecular Properties

Compound Name3-imino-4-[3-(trifluoromethyl)cyclohexanecarboximidoyl]pyrazin-2-amine
PubChem CID139314142
Molecular FormulaC12H16F3N5
Molecular Weight287.29 g/mol
Exact Mass287.14
IUPAC Name3-imino-4-[3-(trifluoromethyl)cyclohexanecarboximidoyl]pyrazin-2-amine
SMILES[H]/N=C(\C1CCCC(C(F)(F)F)C1)n1ccnc(N)/c1=N\[H]
InChIInChI=1S/C12H16F3N5/c13-12(14,15)8-3-1-2-7(6-8)10(17)20-5-4-19-9(16)11(20)18/h4-5,7-8,17-18H,1-3,6H2,(H2,16,19)/b17-10+,18-11+
InChIKeyNWEFMKNPEOFUAU-ODPUSEOTSA-N
XLogP2.14
TPSA91.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-imino-4-[3-(trifluoromethyl)cyclohexanecarboximidoyl]pyrazin-2-amine?
The IUPAC name of 3-imino-4-[3-(trifluoromethyl)cyclohexanecarboximidoyl]pyrazin-2-amine (CID 139314142) is 3-imino-4-[3-(trifluoromethyl)cyclohexanecarboximidoyl]pyrazin-2-amine.
What is the SMILES notation for 3-imino-4-[3-(trifluoromethyl)cyclohexanecarboximidoyl]pyrazin-2-amine?
The canonical SMILES for 3-imino-4-[3-(trifluoromethyl)cyclohexanecarboximidoyl]pyrazin-2-amine is [H]/N=C(\C1CCCC(C(F)(F)F)C1)n1ccnc(N)/c1=N\[H].
What is the InChIKey of 3-imino-4-[3-(trifluoromethyl)cyclohexanecarboximidoyl]pyrazin-2-amine?
The InChIKey is NWEFMKNPEOFUAU-ODPUSEOTSA-N. The full InChI is InChI=1S/C12H16F3N5/c13-12(14,15)8-3-1-2-7(6-8)10(17)20-5-4-19-9(16)11(20)18/h4-5,7-8,17-18H,1-3,6H2,(H2,16,19)/b17-10+,18-11+.
What are the key properties of 3-imino-4-[3-(trifluoromethyl)cyclohexanecarboximidoyl]pyrazin-2-amine?
3-imino-4-[3-(trifluoromethyl)cyclohexanecarboximidoyl]pyrazin-2-amine has a molecular weight of 287.29 g/mol, XLogP of 2.14, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imino-4-[3-(trifluoromethyl)cyclohexanecarboximidoyl]pyrazin-2-amine is sourced from PubChem (CID 139314142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).