[(E)-[2,2,2-trifluoro-1-(4-methoxynaphthalen-1-yl)ethylidene]amino] trifluoromethanesulfonate

C14H9F6NO4S — CID 167051958

IUPAC[(E)-[2,2,2-trifluoro-1-(4-methoxynaphthalen-1-yl)ethylidene]amino] trifluoromethanesulfonate
SMILESCOc1ccc(/C(=N\OS(=O)(=O)C(F)(F)F)C(F)(F)F)c2ccccc12
InChIInChI=1S/C14H9F6NO4S/c1-24-11-7-6-10(8-4-2-3-5-9(8)11)12(13(15,16)17)21-25-26(22,23)14(18,19)20/h2-7H,1H3/b21-12+
InChIKeyDFBIUEVCCIARFO-CIAFOILYSA-N
MW401.28 g/mol
LogP3.98
Rot. Bonds4

About [(E)-[2,2,2-trifluoro-1-(4-methoxynaphthalen-1-yl)ethylidene]amino] trifluoromethanesulfonate

[(E)-[2,2,2-trifluoro-1-(4-methoxynaphthalen-1-yl)ethylidene]amino] trifluoromethanesulfonate (PubChem CID 167051958) has the molecular formula C14H9F6NO4S and a molecular weight of 401.28 g/mol. Its IUPAC name is [(E)-[2,2,2-trifluoro-1-(4-methoxynaphthalen-1-yl)ethylidene]amino] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(E)-[2,2,2-trifluoro-1-(4-methoxynaphthalen-1-yl)ethylidene]amino] trifluoromethanesulfonate
PubChem CID167051958
Molecular FormulaC14H9F6NO4S
Molecular Weight401.28 g/mol
Exact Mass401.02
IUPAC Name[(E)-[2,2,2-trifluoro-1-(4-methoxynaphthalen-1-yl)ethylidene]amino] trifluoromethanesulfonate
SMILESCOc1ccc(/C(=N\OS(=O)(=O)C(F)(F)F)C(F)(F)F)c2ccccc12
InChIInChI=1S/C14H9F6NO4S/c1-24-11-7-6-10(8-4-2-3-5-9(8)11)12(13(15,16)17)21-25-26(22,23)14(18,19)20/h2-7H,1H3/b21-12+
InChIKeyDFBIUEVCCIARFO-CIAFOILYSA-N
XLogP3.98
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.28
LogP ≤ 53.98
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)-[2,2,2-trifluoro-1-(4-methoxynaphthalen-1-yl)ethylidene]amino] trifluoromethanesulfonate?
The IUPAC name of [(E)-[2,2,2-trifluoro-1-(4-methoxynaphthalen-1-yl)ethylidene]amino] trifluoromethanesulfonate (CID 167051958) is [(E)-[2,2,2-trifluoro-1-(4-methoxynaphthalen-1-yl)ethylidene]amino] trifluoromethanesulfonate.
What is the SMILES notation for [(E)-[2,2,2-trifluoro-1-(4-methoxynaphthalen-1-yl)ethylidene]amino] trifluoromethanesulfonate?
The canonical SMILES for [(E)-[2,2,2-trifluoro-1-(4-methoxynaphthalen-1-yl)ethylidene]amino] trifluoromethanesulfonate is COc1ccc(/C(=N\OS(=O)(=O)C(F)(F)F)C(F)(F)F)c2ccccc12.
What is the InChIKey of [(E)-[2,2,2-trifluoro-1-(4-methoxynaphthalen-1-yl)ethylidene]amino] trifluoromethanesulfonate?
The InChIKey is DFBIUEVCCIARFO-CIAFOILYSA-N. The full InChI is InChI=1S/C14H9F6NO4S/c1-24-11-7-6-10(8-4-2-3-5-9(8)11)12(13(15,16)17)21-25-26(22,23)14(18,19)20/h2-7H,1H3/b21-12+.
What are the key properties of [(E)-[2,2,2-trifluoro-1-(4-methoxynaphthalen-1-yl)ethylidene]amino] trifluoromethanesulfonate?
[(E)-[2,2,2-trifluoro-1-(4-methoxynaphthalen-1-yl)ethylidene]amino] trifluoromethanesulfonate has a molecular weight of 401.28 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[2,2,2-trifluoro-1-(4-methoxynaphthalen-1-yl)ethylidene]amino] trifluoromethanesulfonate is sourced from PubChem (CID 167051958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).