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

C18H33F2N5 — CID 142292917

IUPACbutane;4-(3,3-difluoro-5-methylcyclohexanecarboximidoyl)-3-iminopyrazin-2-amine;ethane
SMILESCC.CCCC.[H]/N=C(\C1CC(C)CC(F)(F)C1)n1ccnc(N)/c1=N\[H]
InChIInChI=1S/C12H17F2N5.C4H10.C2H6/c1-7-4-8(6-12(13,14)5-7)10(16)19-3-2-18-9(15)11(19)17;1-3-4-2;1-2/h2-3,7-8,16-17H,4-6H2,1H3,(H2,15,18);3-4H2,1-2H3;1-2H3/b16-10+,17-11+;;
InChIKeyFIXQUMGRXGGMBO-BSUHMQRQSA-N
MW357.49 g/mol
LogP4.67
Rot. Bonds2

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

butane;4-(3,3-difluoro-5-methylcyclohexanecarboximidoyl)-3-iminopyrazin-2-amine;ethane (PubChem CID 142292917) has the molecular formula C18H33F2N5 and a molecular weight of 357.49 g/mol. Its IUPAC name is butane;4-(3,3-difluoro-5-methylcyclohexanecarboximidoyl)-3-iminopyrazin-2-amine;ethane.

Molecular Properties

Compound Namebutane;4-(3,3-difluoro-5-methylcyclohexanecarboximidoyl)-3-iminopyrazin-2-amine;ethane
PubChem CID142292917
Molecular FormulaC18H33F2N5
Molecular Weight357.49 g/mol
Exact Mass357.27
IUPAC Namebutane;4-(3,3-difluoro-5-methylcyclohexanecarboximidoyl)-3-iminopyrazin-2-amine;ethane
SMILESCC.CCCC.[H]/N=C(\C1CC(C)CC(F)(F)C1)n1ccnc(N)/c1=N\[H]
InChIInChI=1S/C12H17F2N5.C4H10.C2H6/c1-7-4-8(6-12(13,14)5-7)10(16)19-3-2-18-9(15)11(19)17;1-3-4-2;1-2/h2-3,7-8,16-17H,4-6H2,1H3,(H2,15,18);3-4H2,1-2H3;1-2H3/b16-10+,17-11+;;
InChIKeyFIXQUMGRXGGMBO-BSUHMQRQSA-N
XLogP4.67
TPSA91.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.49
LogP ≤ 54.67
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 butane;4-(3,3-difluoro-5-methylcyclohexanecarboximidoyl)-3-iminopyrazin-2-amine;ethane?
The IUPAC name of butane;4-(3,3-difluoro-5-methylcyclohexanecarboximidoyl)-3-iminopyrazin-2-amine;ethane (CID 142292917) is butane;4-(3,3-difluoro-5-methylcyclohexanecarboximidoyl)-3-iminopyrazin-2-amine;ethane.
What is the SMILES notation for butane;4-(3,3-difluoro-5-methylcyclohexanecarboximidoyl)-3-iminopyrazin-2-amine;ethane?
The canonical SMILES for butane;4-(3,3-difluoro-5-methylcyclohexanecarboximidoyl)-3-iminopyrazin-2-amine;ethane is CC.CCCC.[H]/N=C(\C1CC(C)CC(F)(F)C1)n1ccnc(N)/c1=N\[H].
What is the InChIKey of butane;4-(3,3-difluoro-5-methylcyclohexanecarboximidoyl)-3-iminopyrazin-2-amine;ethane?
The InChIKey is FIXQUMGRXGGMBO-BSUHMQRQSA-N. The full InChI is InChI=1S/C12H17F2N5.C4H10.C2H6/c1-7-4-8(6-12(13,14)5-7)10(16)19-3-2-18-9(15)11(19)17;1-3-4-2;1-2/h2-3,7-8,16-17H,4-6H2,1H3,(H2,15,18);3-4H2,1-2H3;1-2H3/b16-10+,17-11+;;.
What are the key properties of butane;4-(3,3-difluoro-5-methylcyclohexanecarboximidoyl)-3-iminopyrazin-2-amine;ethane?
butane;4-(3,3-difluoro-5-methylcyclohexanecarboximidoyl)-3-iminopyrazin-2-amine;ethane has a molecular weight of 357.49 g/mol, XLogP of 4.67, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butane;4-(3,3-difluoro-5-methylcyclohexanecarboximidoyl)-3-iminopyrazin-2-amine;ethane is sourced from PubChem (CID 142292917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).