[2-fluoro-5-[7-(trifluoromethyl)-1,8-naphthyridin-4-yl]phenyl] trifluoromethanesulfonate

C16H7F7N2O3S — CID 86594178

IUPAC[2-fluoro-5-[7-(trifluoromethyl)-1,8-naphthyridin-4-yl]phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(-c2ccnc3nc(C(F)(F)F)ccc23)ccc1F)C(F)(F)F
InChIInChI=1S/C16H7F7N2O3S/c17-11-3-1-8(7-12(11)28-29(26,27)16(21,22)23)9-5-6-24-14-10(9)2-4-13(25-14)15(18,19)20/h1-7H
InChIKeyPGXMLAJJZYCJOC-UHFFFAOYSA-N
MW440.30 g/mol
LogP4.68
Rot. Bonds3

About [2-fluoro-5-[7-(trifluoromethyl)-1,8-naphthyridin-4-yl]phenyl] trifluoromethanesulfonate

[2-fluoro-5-[7-(trifluoromethyl)-1,8-naphthyridin-4-yl]phenyl] trifluoromethanesulfonate (PubChem CID 86594178) has the molecular formula C16H7F7N2O3S and a molecular weight of 440.30 g/mol. Its IUPAC name is [2-fluoro-5-[7-(trifluoromethyl)-1,8-naphthyridin-4-yl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-fluoro-5-[7-(trifluoromethyl)-1,8-naphthyridin-4-yl]phenyl] trifluoromethanesulfonate
PubChem CID86594178
Molecular FormulaC16H7F7N2O3S
Molecular Weight440.30 g/mol
Exact Mass440.01
IUPAC Name[2-fluoro-5-[7-(trifluoromethyl)-1,8-naphthyridin-4-yl]phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(-c2ccnc3nc(C(F)(F)F)ccc23)ccc1F)C(F)(F)F
InChIInChI=1S/C16H7F7N2O3S/c17-11-3-1-8(7-12(11)28-29(26,27)16(21,22)23)9-5-6-24-14-10(9)2-4-13(25-14)15(18,19)20/h1-7H
InChIKeyPGXMLAJJZYCJOC-UHFFFAOYSA-N
XLogP4.68
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.30
LogP ≤ 54.68
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 [2-fluoro-5-[7-(trifluoromethyl)-1,8-naphthyridin-4-yl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [2-fluoro-5-[7-(trifluoromethyl)-1,8-naphthyridin-4-yl]phenyl] trifluoromethanesulfonate (CID 86594178) is [2-fluoro-5-[7-(trifluoromethyl)-1,8-naphthyridin-4-yl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-fluoro-5-[7-(trifluoromethyl)-1,8-naphthyridin-4-yl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-fluoro-5-[7-(trifluoromethyl)-1,8-naphthyridin-4-yl]phenyl] trifluoromethanesulfonate is O=S(=O)(Oc1cc(-c2ccnc3nc(C(F)(F)F)ccc23)ccc1F)C(F)(F)F.
What is the InChIKey of [2-fluoro-5-[7-(trifluoromethyl)-1,8-naphthyridin-4-yl]phenyl] trifluoromethanesulfonate?
The InChIKey is PGXMLAJJZYCJOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H7F7N2O3S/c17-11-3-1-8(7-12(11)28-29(26,27)16(21,22)23)9-5-6-24-14-10(9)2-4-13(25-14)15(18,19)20/h1-7H.
What are the key properties of [2-fluoro-5-[7-(trifluoromethyl)-1,8-naphthyridin-4-yl]phenyl] trifluoromethanesulfonate?
[2-fluoro-5-[7-(trifluoromethyl)-1,8-naphthyridin-4-yl]phenyl] trifluoromethanesulfonate has a molecular weight of 440.30 g/mol, XLogP of 4.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-5-[7-(trifluoromethyl)-1,8-naphthyridin-4-yl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 86594178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).