[1-(3-methyl-2-pyridinyl)naphthalen-2-yl] trifluoromethanesulfonate

C17H12F3NO3S — CID 166438226

IUPAC[1-(3-methyl-2-pyridinyl)naphthalen-2-yl] trifluoromethanesulfonate
SMILESCc1cccnc1-c1c(OS(=O)(=O)C(F)(F)F)ccc2ccccc12
InChIInChI=1S/C17H12F3NO3S/c1-11-5-4-10-21-16(11)15-13-7-3-2-6-12(13)8-9-14(15)24-25(22,23)17(18,19)20/h2-10H,1H3
InChIKeyCHBVPWUPGPZYAV-UHFFFAOYSA-N
MW367.35 g/mol
LogP4.44
Rot. Bonds3

About [1-(3-methyl-2-pyridinyl)naphthalen-2-yl] trifluoromethanesulfonate

[1-(3-methyl-2-pyridinyl)naphthalen-2-yl] trifluoromethanesulfonate (PubChem CID 166438226) has the molecular formula C17H12F3NO3S and a molecular weight of 367.35 g/mol. Its IUPAC name is [1-(3-methyl-2-pyridinyl)naphthalen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[1-(3-methyl-2-pyridinyl)naphthalen-2-yl] trifluoromethanesulfonate
PubChem CID166438226
Molecular FormulaC17H12F3NO3S
Molecular Weight367.35 g/mol
Exact Mass367.05
IUPAC Name[1-(3-methyl-2-pyridinyl)naphthalen-2-yl] trifluoromethanesulfonate
SMILESCc1cccnc1-c1c(OS(=O)(=O)C(F)(F)F)ccc2ccccc12
InChIInChI=1S/C17H12F3NO3S/c1-11-5-4-10-21-16(11)15-13-7-3-2-6-12(13)8-9-14(15)24-25(22,23)17(18,19)20/h2-10H,1H3
InChIKeyCHBVPWUPGPZYAV-UHFFFAOYSA-N
XLogP4.44
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.35
LogP ≤ 54.44
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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Related Compounds

1-[[Ethyl(pyridin-4-ylmethyl)amino]methyl]naphthalen-2-ol
CID 2396090
4-[2-(4-Methoxy-1-naphthyl)vinyl]pyridine
CID 764198
6-(3-Hydroxyphenyl)-1-(pyridin-3-yl)-2-naphthol
CID 24970356
2-Pyridin-2-ylmethyl-naphthalen-1-ol
CID 15617857
8-Fluoro-7-pyridin-3-ylnaphthalen-2-ol
CID 71817945
3-[(E)-N-hydroxy-C-[(E)-2-pyridin-3-ylethenyl]carbonimidoyl]naphthalen-2-ol
CID 136094869
3-[(E)-N-hydroxy-C-[(E)-2-pyridin-4-ylethenyl]carbonimidoyl]naphthalen-2-ol
CID 136094870
3-[(E)-N-hydroxy-C-[(E)-2-pyridin-2-ylethenyl]carbonimidoyl]naphthalen-2-ol
CID 136094875
4-[(E)-2-(3-hydroxyphenyl)ethenyl]-2-pyridin-2-ylphenol
CID 155537569
[1-[4-(Diethylamino)pyridin-3-yl]naphthalen-2-yl] trifluoromethanesulfonate
CID 10812245
1-{[(3-Pyridinylmethyl)imino]methyl}-2-naphthol
CID 708864
2-[(E)-2-(4-methoxynaphthalen-1-yl)ethenyl]-1-methylpyridin-1-ium chloride
CID 44379512

Frequently Asked Questions

What is the IUPAC name of [1-(3-methyl-2-pyridinyl)naphthalen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [1-(3-methyl-2-pyridinyl)naphthalen-2-yl] trifluoromethanesulfonate (CID 166438226) is [1-(3-methyl-2-pyridinyl)naphthalen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [1-(3-methyl-2-pyridinyl)naphthalen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [1-(3-methyl-2-pyridinyl)naphthalen-2-yl] trifluoromethanesulfonate is Cc1cccnc1-c1c(OS(=O)(=O)C(F)(F)F)ccc2ccccc12.
What is the InChIKey of [1-(3-methyl-2-pyridinyl)naphthalen-2-yl] trifluoromethanesulfonate?
The InChIKey is CHBVPWUPGPZYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3NO3S/c1-11-5-4-10-21-16(11)15-13-7-3-2-6-12(13)8-9-14(15)24-25(22,23)17(18,19)20/h2-10H,1H3.
What are the key properties of [1-(3-methyl-2-pyridinyl)naphthalen-2-yl] trifluoromethanesulfonate?
[1-(3-methyl-2-pyridinyl)naphthalen-2-yl] trifluoromethanesulfonate has a molecular weight of 367.35 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-methyl-2-pyridinyl)naphthalen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 166438226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).