[4-[2,6-bis(cyanomethyl)-4-methoxyphenyl]-2-ethyl-6-methylphenyl] trifluoromethanesulfonate

C21H19F3N2O4S — CID 121291331

IUPAC[4-[2,6-bis(cyanomethyl)-4-methoxyphenyl]-2-ethyl-6-methylphenyl] trifluoromethanesulfonate
SMILESCCc1cc(-c2c(CC#N)cc(OC)cc2CC#N)cc(C)c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C21H19F3N2O4S/c1-4-14-10-17(9-13(2)20(14)30-31(27,28)21(22,23)24)19-15(5-7-25)11-18(29-3)12-16(19)6-8-26/h9-12H,4-6H2,1-3H3
InChIKeyNJLPTRRYBFJLOZ-UHFFFAOYSA-N
MW452.45 g/mol
LogP4.59
Rot. Bonds7

About [4-[2,6-bis(cyanomethyl)-4-methoxyphenyl]-2-ethyl-6-methylphenyl] trifluoromethanesulfonate

[4-[2,6-bis(cyanomethyl)-4-methoxyphenyl]-2-ethyl-6-methylphenyl] trifluoromethanesulfonate (PubChem CID 121291331) has the molecular formula C21H19F3N2O4S and a molecular weight of 452.45 g/mol. Its IUPAC name is [4-[2,6-bis(cyanomethyl)-4-methoxyphenyl]-2-ethyl-6-methylphenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[2,6-bis(cyanomethyl)-4-methoxyphenyl]-2-ethyl-6-methylphenyl] trifluoromethanesulfonate
PubChem CID121291331
Molecular FormulaC21H19F3N2O4S
Molecular Weight452.45 g/mol
Exact Mass452.10
IUPAC Name[4-[2,6-bis(cyanomethyl)-4-methoxyphenyl]-2-ethyl-6-methylphenyl] trifluoromethanesulfonate
SMILESCCc1cc(-c2c(CC#N)cc(OC)cc2CC#N)cc(C)c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C21H19F3N2O4S/c1-4-14-10-17(9-13(2)20(14)30-31(27,28)21(22,23)24)19-15(5-7-25)11-18(29-3)12-16(19)6-8-26/h9-12H,4-6H2,1-3H3
InChIKeyNJLPTRRYBFJLOZ-UHFFFAOYSA-N
XLogP4.59
TPSA100.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.45
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[2,6-bis(cyanomethyl)-4-methoxyphenyl]-2-ethyl-6-methylphenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[2,6-bis(cyanomethyl)-4-methoxyphenyl]-2-ethyl-6-methylphenyl] trifluoromethanesulfonate (CID 121291331) is [4-[2,6-bis(cyanomethyl)-4-methoxyphenyl]-2-ethyl-6-methylphenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[2,6-bis(cyanomethyl)-4-methoxyphenyl]-2-ethyl-6-methylphenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[2,6-bis(cyanomethyl)-4-methoxyphenyl]-2-ethyl-6-methylphenyl] trifluoromethanesulfonate is CCc1cc(-c2c(CC#N)cc(OC)cc2CC#N)cc(C)c1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [4-[2,6-bis(cyanomethyl)-4-methoxyphenyl]-2-ethyl-6-methylphenyl] trifluoromethanesulfonate?
The InChIKey is NJLPTRRYBFJLOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O4S/c1-4-14-10-17(9-13(2)20(14)30-31(27,28)21(22,23)24)19-15(5-7-25)11-18(29-3)12-16(19)6-8-26/h9-12H,4-6H2,1-3H3.
What are the key properties of [4-[2,6-bis(cyanomethyl)-4-methoxyphenyl]-2-ethyl-6-methylphenyl] trifluoromethanesulfonate?
[4-[2,6-bis(cyanomethyl)-4-methoxyphenyl]-2-ethyl-6-methylphenyl] trifluoromethanesulfonate has a molecular weight of 452.45 g/mol, XLogP of 4.59, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2,6-bis(cyanomethyl)-4-methoxyphenyl]-2-ethyl-6-methylphenyl] trifluoromethanesulfonate is sourced from PubChem (CID 121291331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).