[4-methyl-8-pyrimidin-2-yl-6-(trifluoromethyl)naphthalen-2-yl] trifluoromethanesulfonate

C17H10F6N2O3S — CID 139215001

IUPAC[4-methyl-8-pyrimidin-2-yl-6-(trifluoromethyl)naphthalen-2-yl] trifluoromethanesulfonate
SMILESCc1cc(OS(=O)(=O)C(F)(F)F)cc2c(-c3ncccn3)cc(C(F)(F)F)cc12
InChIInChI=1S/C17H10F6N2O3S/c1-9-5-11(28-29(26,27)17(21,22)23)8-13-12(9)6-10(16(18,19)20)7-14(13)15-24-3-2-4-25-15/h2-8H,1H3
InChIKeyGRRZZYUIZBFNOL-UHFFFAOYSA-N
MW436.33 g/mol
LogP4.85
Rot. Bonds3

About [4-methyl-8-pyrimidin-2-yl-6-(trifluoromethyl)naphthalen-2-yl] trifluoromethanesulfonate

[4-methyl-8-pyrimidin-2-yl-6-(trifluoromethyl)naphthalen-2-yl] trifluoromethanesulfonate (PubChem CID 139215001) has the molecular formula C17H10F6N2O3S and a molecular weight of 436.33 g/mol. Its IUPAC name is [4-methyl-8-pyrimidin-2-yl-6-(trifluoromethyl)naphthalen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-methyl-8-pyrimidin-2-yl-6-(trifluoromethyl)naphthalen-2-yl] trifluoromethanesulfonate
PubChem CID139215001
Molecular FormulaC17H10F6N2O3S
Molecular Weight436.33 g/mol
Exact Mass436.03
IUPAC Name[4-methyl-8-pyrimidin-2-yl-6-(trifluoromethyl)naphthalen-2-yl] trifluoromethanesulfonate
SMILESCc1cc(OS(=O)(=O)C(F)(F)F)cc2c(-c3ncccn3)cc(C(F)(F)F)cc12
InChIInChI=1S/C17H10F6N2O3S/c1-9-5-11(28-29(26,27)17(21,22)23)8-13-12(9)6-10(16(18,19)20)7-14(13)15-24-3-2-4-25-15/h2-8H,1H3
InChIKeyGRRZZYUIZBFNOL-UHFFFAOYSA-N
XLogP4.85
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.33
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-methyl-8-pyrimidin-2-yl-6-(trifluoromethyl)naphthalen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [4-methyl-8-pyrimidin-2-yl-6-(trifluoromethyl)naphthalen-2-yl] trifluoromethanesulfonate (CID 139215001) is [4-methyl-8-pyrimidin-2-yl-6-(trifluoromethyl)naphthalen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [4-methyl-8-pyrimidin-2-yl-6-(trifluoromethyl)naphthalen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [4-methyl-8-pyrimidin-2-yl-6-(trifluoromethyl)naphthalen-2-yl] trifluoromethanesulfonate is Cc1cc(OS(=O)(=O)C(F)(F)F)cc2c(-c3ncccn3)cc(C(F)(F)F)cc12.
What is the InChIKey of [4-methyl-8-pyrimidin-2-yl-6-(trifluoromethyl)naphthalen-2-yl] trifluoromethanesulfonate?
The InChIKey is GRRZZYUIZBFNOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F6N2O3S/c1-9-5-11(28-29(26,27)17(21,22)23)8-13-12(9)6-10(16(18,19)20)7-14(13)15-24-3-2-4-25-15/h2-8H,1H3.
What are the key properties of [4-methyl-8-pyrimidin-2-yl-6-(trifluoromethyl)naphthalen-2-yl] trifluoromethanesulfonate?
[4-methyl-8-pyrimidin-2-yl-6-(trifluoromethyl)naphthalen-2-yl] trifluoromethanesulfonate has a molecular weight of 436.33 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-8-pyrimidin-2-yl-6-(trifluoromethyl)naphthalen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 139215001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).