[3,4,5-trimethyl-2-(3-methyl-2-pyridinyl)phenyl] trifluoromethanesulfonate

C16H16F3NO3S — CID 12026822

IUPAC[3,4,5-trimethyl-2-(3-methyl-2-pyridinyl)phenyl] trifluoromethanesulfonate
SMILESCc1cccnc1-c1c(OS(=O)(=O)C(F)(F)F)cc(C)c(C)c1C
InChIInChI=1S/C16H16F3NO3S/c1-9-6-5-7-20-15(9)14-12(4)11(3)10(2)8-13(14)23-24(21,22)16(17,18)19/h5-8H,1-4H3
InChIKeyBNMYSYQCLJWKPI-UHFFFAOYSA-N
MW359.37 g/mol
LogP4.21
Rot. Bonds3

About [3,4,5-trimethyl-2-(3-methyl-2-pyridinyl)phenyl] trifluoromethanesulfonate

[3,4,5-trimethyl-2-(3-methyl-2-pyridinyl)phenyl] trifluoromethanesulfonate (PubChem CID 12026822) has the molecular formula C16H16F3NO3S and a molecular weight of 359.37 g/mol. Its IUPAC name is [3,4,5-trimethyl-2-(3-methyl-2-pyridinyl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3,4,5-trimethyl-2-(3-methyl-2-pyridinyl)phenyl] trifluoromethanesulfonate
PubChem CID12026822
Molecular FormulaC16H16F3NO3S
Molecular Weight359.37 g/mol
Exact Mass359.08
IUPAC Name[3,4,5-trimethyl-2-(3-methyl-2-pyridinyl)phenyl] trifluoromethanesulfonate
SMILESCc1cccnc1-c1c(OS(=O)(=O)C(F)(F)F)cc(C)c(C)c1C
InChIInChI=1S/C16H16F3NO3S/c1-9-6-5-7-20-15(9)14-12(4)11(3)10(2)8-13(14)23-24(21,22)16(17,18)19/h5-8H,1-4H3
InChIKeyBNMYSYQCLJWKPI-UHFFFAOYSA-N
XLogP4.21
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.37
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [3,4,5-trimethyl-2-(3-methyl-2-pyridinyl)phenyl] trifluoromethanesulfonate?
The IUPAC name of [3,4,5-trimethyl-2-(3-methyl-2-pyridinyl)phenyl] trifluoromethanesulfonate (CID 12026822) is [3,4,5-trimethyl-2-(3-methyl-2-pyridinyl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [3,4,5-trimethyl-2-(3-methyl-2-pyridinyl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [3,4,5-trimethyl-2-(3-methyl-2-pyridinyl)phenyl] trifluoromethanesulfonate is Cc1cccnc1-c1c(OS(=O)(=O)C(F)(F)F)cc(C)c(C)c1C.
What is the InChIKey of [3,4,5-trimethyl-2-(3-methyl-2-pyridinyl)phenyl] trifluoromethanesulfonate?
The InChIKey is BNMYSYQCLJWKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3NO3S/c1-9-6-5-7-20-15(9)14-12(4)11(3)10(2)8-13(14)23-24(21,22)16(17,18)19/h5-8H,1-4H3.
What are the key properties of [3,4,5-trimethyl-2-(3-methyl-2-pyridinyl)phenyl] trifluoromethanesulfonate?
[3,4,5-trimethyl-2-(3-methyl-2-pyridinyl)phenyl] trifluoromethanesulfonate has a molecular weight of 359.37 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,5-trimethyl-2-(3-methyl-2-pyridinyl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 12026822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).