4-[2,2-difluoro-5-(trifluoromethyl)cyclohexanecarboximidoyl]-3-iminopyrazin-2-amine

C12H14F5N5 — CID 134299767

IUPAC4-[2,2-difluoro-5-(trifluoromethyl)cyclohexanecarboximidoyl]-3-iminopyrazin-2-amine
SMILES[H]/N=C(/C1CC(C(F)(F)F)CCC1(F)F)n1ccnc(N)/c1=N\[H]
InChIInChI=1S/C12H14F5N5/c13-11(14)2-1-6(12(15,16)17)5-7(11)9(19)22-4-3-21-8(18)10(22)20/h3-4,6-7,19-20H,1-2,5H2,(H2,18,21)/b19-9-,20-10+
InChIKeyYYOQABFMVWVVBV-KFSYKRRRSA-N
MW323.27 g/mol
LogP2.38
Rot. Bonds1

About 4-[2,2-difluoro-5-(trifluoromethyl)cyclohexanecarboximidoyl]-3-iminopyrazin-2-amine

4-[2,2-difluoro-5-(trifluoromethyl)cyclohexanecarboximidoyl]-3-iminopyrazin-2-amine (PubChem CID 134299767) has the molecular formula C12H14F5N5 and a molecular weight of 323.27 g/mol. Its IUPAC name is 4-[2,2-difluoro-5-(trifluoromethyl)cyclohexanecarboximidoyl]-3-iminopyrazin-2-amine.

Molecular Properties

Compound Name4-[2,2-difluoro-5-(trifluoromethyl)cyclohexanecarboximidoyl]-3-iminopyrazin-2-amine
PubChem CID134299767
Molecular FormulaC12H14F5N5
Molecular Weight323.27 g/mol
Exact Mass323.12
IUPAC Name4-[2,2-difluoro-5-(trifluoromethyl)cyclohexanecarboximidoyl]-3-iminopyrazin-2-amine
SMILES[H]/N=C(/C1CC(C(F)(F)F)CCC1(F)F)n1ccnc(N)/c1=N\[H]
InChIInChI=1S/C12H14F5N5/c13-11(14)2-1-6(12(15,16)17)5-7(11)9(19)22-4-3-21-8(18)10(22)20/h3-4,6-7,19-20H,1-2,5H2,(H2,18,21)/b19-9-,20-10+
InChIKeyYYOQABFMVWVVBV-KFSYKRRRSA-N
XLogP2.38
TPSA91.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.27
LogP ≤ 52.38
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-[2,2-difluoro-5-(trifluoromethyl)cyclohexanecarboximidoyl]-3-iminopyrazin-2-amine?
The IUPAC name of 4-[2,2-difluoro-5-(trifluoromethyl)cyclohexanecarboximidoyl]-3-iminopyrazin-2-amine (CID 134299767) is 4-[2,2-difluoro-5-(trifluoromethyl)cyclohexanecarboximidoyl]-3-iminopyrazin-2-amine.
What is the SMILES notation for 4-[2,2-difluoro-5-(trifluoromethyl)cyclohexanecarboximidoyl]-3-iminopyrazin-2-amine?
The canonical SMILES for 4-[2,2-difluoro-5-(trifluoromethyl)cyclohexanecarboximidoyl]-3-iminopyrazin-2-amine is [H]/N=C(/C1CC(C(F)(F)F)CCC1(F)F)n1ccnc(N)/c1=N\[H].
What is the InChIKey of 4-[2,2-difluoro-5-(trifluoromethyl)cyclohexanecarboximidoyl]-3-iminopyrazin-2-amine?
The InChIKey is YYOQABFMVWVVBV-KFSYKRRRSA-N. The full InChI is InChI=1S/C12H14F5N5/c13-11(14)2-1-6(12(15,16)17)5-7(11)9(19)22-4-3-21-8(18)10(22)20/h3-4,6-7,19-20H,1-2,5H2,(H2,18,21)/b19-9-,20-10+.
What are the key properties of 4-[2,2-difluoro-5-(trifluoromethyl)cyclohexanecarboximidoyl]-3-iminopyrazin-2-amine?
4-[2,2-difluoro-5-(trifluoromethyl)cyclohexanecarboximidoyl]-3-iminopyrazin-2-amine has a molecular weight of 323.27 g/mol, XLogP of 2.38, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,2-difluoro-5-(trifluoromethyl)cyclohexanecarboximidoyl]-3-iminopyrazin-2-amine is sourced from PubChem (CID 134299767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).