[(E)-[2-(cyanomethyl)cyclohexylidene]amino] trifluoromethanesulfonate

C9H11F3N2O3S — CID 87118146

IUPAC[(E)-[2-(cyanomethyl)cyclohexylidene]amino] trifluoromethanesulfonate
SMILESN#CCC1CCCC/C1=N\OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H11F3N2O3S/c10-9(11,12)18(15,16)17-14-8-4-2-1-3-7(8)5-6-13/h7H,1-5H2/b14-8+
InChIKeyGOHBRSSZQKCTER-RIYZIHGNSA-N
MW284.26 g/mol
LogP2.31
Rot. Bonds3

About [(E)-[2-(cyanomethyl)cyclohexylidene]amino] trifluoromethanesulfonate

[(E)-[2-(cyanomethyl)cyclohexylidene]amino] trifluoromethanesulfonate (PubChem CID 87118146) has the molecular formula C9H11F3N2O3S and a molecular weight of 284.26 g/mol. Its IUPAC name is [(E)-[2-(cyanomethyl)cyclohexylidene]amino] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(E)-[2-(cyanomethyl)cyclohexylidene]amino] trifluoromethanesulfonate
PubChem CID87118146
Molecular FormulaC9H11F3N2O3S
Molecular Weight284.26 g/mol
Exact Mass284.04
IUPAC Name[(E)-[2-(cyanomethyl)cyclohexylidene]amino] trifluoromethanesulfonate
SMILESN#CCC1CCCC/C1=N\OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H11F3N2O3S/c10-9(11,12)18(15,16)17-14-8-4-2-1-3-7(8)5-6-13/h7H,1-5H2/b14-8+
InChIKeyGOHBRSSZQKCTER-RIYZIHGNSA-N
XLogP2.31
TPSA79.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.26
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-[2-(cyanomethyl)cyclohexylidene]amino] trifluoromethanesulfonate?
The IUPAC name of [(E)-[2-(cyanomethyl)cyclohexylidene]amino] trifluoromethanesulfonate (CID 87118146) is [(E)-[2-(cyanomethyl)cyclohexylidene]amino] trifluoromethanesulfonate.
What is the SMILES notation for [(E)-[2-(cyanomethyl)cyclohexylidene]amino] trifluoromethanesulfonate?
The canonical SMILES for [(E)-[2-(cyanomethyl)cyclohexylidene]amino] trifluoromethanesulfonate is N#CCC1CCCC/C1=N\OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [(E)-[2-(cyanomethyl)cyclohexylidene]amino] trifluoromethanesulfonate?
The InChIKey is GOHBRSSZQKCTER-RIYZIHGNSA-N. The full InChI is InChI=1S/C9H11F3N2O3S/c10-9(11,12)18(15,16)17-14-8-4-2-1-3-7(8)5-6-13/h7H,1-5H2/b14-8+.
What are the key properties of [(E)-[2-(cyanomethyl)cyclohexylidene]amino] trifluoromethanesulfonate?
[(E)-[2-(cyanomethyl)cyclohexylidene]amino] trifluoromethanesulfonate has a molecular weight of 284.26 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[2-(cyanomethyl)cyclohexylidene]amino] trifluoromethanesulfonate is sourced from PubChem (CID 87118146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).