4-(5,5-difluoro-2-methylcyclohexanecarboximidoyl)-3-iminopyrazin-2-amine

C12H17F2N5 — CID 139313858

IUPAC4-(5,5-difluoro-2-methylcyclohexanecarboximidoyl)-3-iminopyrazin-2-amine
SMILES[H]/N=C(/C1CC(F)(F)CCC1C)n1ccnc(N)/c1=N\[H]
InChIInChI=1S/C12H17F2N5/c1-7-2-3-12(13,14)6-8(7)10(16)19-5-4-18-9(15)11(19)17/h4-5,7-8,16-17H,2-3,6H2,1H3,(H2,15,18)/b16-10-,17-11+
InChIKeyHYQFMLWHEVTVLQ-VRNBXGKJSA-N
MW269.30 g/mol
LogP1.84
Rot. Bonds1

About 4-(5,5-difluoro-2-methylcyclohexanecarboximidoyl)-3-iminopyrazin-2-amine

4-(5,5-difluoro-2-methylcyclohexanecarboximidoyl)-3-iminopyrazin-2-amine (PubChem CID 139313858) has the molecular formula C12H17F2N5 and a molecular weight of 269.30 g/mol. Its IUPAC name is 4-(5,5-difluoro-2-methylcyclohexanecarboximidoyl)-3-iminopyrazin-2-amine.

Molecular Properties

Compound Name4-(5,5-difluoro-2-methylcyclohexanecarboximidoyl)-3-iminopyrazin-2-amine
PubChem CID139313858
Molecular FormulaC12H17F2N5
Molecular Weight269.30 g/mol
Exact Mass269.15
IUPAC Name4-(5,5-difluoro-2-methylcyclohexanecarboximidoyl)-3-iminopyrazin-2-amine
SMILES[H]/N=C(/C1CC(F)(F)CCC1C)n1ccnc(N)/c1=N\[H]
InChIInChI=1S/C12H17F2N5/c1-7-2-3-12(13,14)6-8(7)10(16)19-5-4-18-9(15)11(19)17/h4-5,7-8,16-17H,2-3,6H2,1H3,(H2,15,18)/b16-10-,17-11+
InChIKeyHYQFMLWHEVTVLQ-VRNBXGKJSA-N
XLogP1.84
TPSA91.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.84
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 4-(5,5-difluoro-2-methylcyclohexanecarboximidoyl)-3-iminopyrazin-2-amine?
The IUPAC name of 4-(5,5-difluoro-2-methylcyclohexanecarboximidoyl)-3-iminopyrazin-2-amine (CID 139313858) is 4-(5,5-difluoro-2-methylcyclohexanecarboximidoyl)-3-iminopyrazin-2-amine.
What is the SMILES notation for 4-(5,5-difluoro-2-methylcyclohexanecarboximidoyl)-3-iminopyrazin-2-amine?
The canonical SMILES for 4-(5,5-difluoro-2-methylcyclohexanecarboximidoyl)-3-iminopyrazin-2-amine is [H]/N=C(/C1CC(F)(F)CCC1C)n1ccnc(N)/c1=N\[H].
What is the InChIKey of 4-(5,5-difluoro-2-methylcyclohexanecarboximidoyl)-3-iminopyrazin-2-amine?
The InChIKey is HYQFMLWHEVTVLQ-VRNBXGKJSA-N. The full InChI is InChI=1S/C12H17F2N5/c1-7-2-3-12(13,14)6-8(7)10(16)19-5-4-18-9(15)11(19)17/h4-5,7-8,16-17H,2-3,6H2,1H3,(H2,15,18)/b16-10-,17-11+.
What are the key properties of 4-(5,5-difluoro-2-methylcyclohexanecarboximidoyl)-3-iminopyrazin-2-amine?
4-(5,5-difluoro-2-methylcyclohexanecarboximidoyl)-3-iminopyrazin-2-amine has a molecular weight of 269.30 g/mol, XLogP of 1.84, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,5-difluoro-2-methylcyclohexanecarboximidoyl)-3-iminopyrazin-2-amine is sourced from PubChem (CID 139313858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).