[8-[3-(trifluoromethoxy)phenyl]-1,7-naphthyridin-6-yl] trifluoromethanesulfonate

C16H8F6N2O4S — CID 71499996

IUPAC[8-[3-(trifluoromethoxy)phenyl]-1,7-naphthyridin-6-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc2cccnc2c(-c2cccc(OC(F)(F)F)c2)n1)C(F)(F)F
InChIInChI=1S/C16H8F6N2O4S/c17-15(18,19)27-11-5-1-3-9(7-11)14-13-10(4-2-6-23-13)8-12(24-14)28-29(25,26)16(20,21)22/h1-8H
InChIKeyIMGJXFVTPGZXTP-UHFFFAOYSA-N
MW438.31 g/mol
LogP4.42
Rot. Bonds4

About [8-[3-(trifluoromethoxy)phenyl]-1,7-naphthyridin-6-yl] trifluoromethanesulfonate

[8-[3-(trifluoromethoxy)phenyl]-1,7-naphthyridin-6-yl] trifluoromethanesulfonate (PubChem CID 71499996) has the molecular formula C16H8F6N2O4S and a molecular weight of 438.31 g/mol. Its IUPAC name is [8-[3-(trifluoromethoxy)phenyl]-1,7-naphthyridin-6-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[8-[3-(trifluoromethoxy)phenyl]-1,7-naphthyridin-6-yl] trifluoromethanesulfonate
PubChem CID71499996
Molecular FormulaC16H8F6N2O4S
Molecular Weight438.31 g/mol
Exact Mass438.01
IUPAC Name[8-[3-(trifluoromethoxy)phenyl]-1,7-naphthyridin-6-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc2cccnc2c(-c2cccc(OC(F)(F)F)c2)n1)C(F)(F)F
InChIInChI=1S/C16H8F6N2O4S/c17-15(18,19)27-11-5-1-3-9(7-11)14-13-10(4-2-6-23-13)8-12(24-14)28-29(25,26)16(20,21)22/h1-8H
InChIKeyIMGJXFVTPGZXTP-UHFFFAOYSA-N
XLogP4.42
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.31
LogP ≤ 54.42
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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Related Compounds

CID 44434733
CID 44434733
CID 10158829
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CID 10571743
CID 10571743
CID 10691724
CID 10691724
CID 10810934
CID 10810934
CID 24897876
CID 24897876
CID 24899735
CID 24899735
CID 44434751
CID 44434751
CID 145949357
CID 145949357
CID 145954110
CID 145954110
CID 145961351
CID 145961351
CID 324532
CID 324532

Frequently Asked Questions

What is the IUPAC name of [8-[3-(trifluoromethoxy)phenyl]-1,7-naphthyridin-6-yl] trifluoromethanesulfonate?
The IUPAC name of [8-[3-(trifluoromethoxy)phenyl]-1,7-naphthyridin-6-yl] trifluoromethanesulfonate (CID 71499996) is [8-[3-(trifluoromethoxy)phenyl]-1,7-naphthyridin-6-yl] trifluoromethanesulfonate.
What is the SMILES notation for [8-[3-(trifluoromethoxy)phenyl]-1,7-naphthyridin-6-yl] trifluoromethanesulfonate?
The canonical SMILES for [8-[3-(trifluoromethoxy)phenyl]-1,7-naphthyridin-6-yl] trifluoromethanesulfonate is O=S(=O)(Oc1cc2cccnc2c(-c2cccc(OC(F)(F)F)c2)n1)C(F)(F)F.
What is the InChIKey of [8-[3-(trifluoromethoxy)phenyl]-1,7-naphthyridin-6-yl] trifluoromethanesulfonate?
The InChIKey is IMGJXFVTPGZXTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F6N2O4S/c17-15(18,19)27-11-5-1-3-9(7-11)14-13-10(4-2-6-23-13)8-12(24-14)28-29(25,26)16(20,21)22/h1-8H.
What are the key properties of [8-[3-(trifluoromethoxy)phenyl]-1,7-naphthyridin-6-yl] trifluoromethanesulfonate?
[8-[3-(trifluoromethoxy)phenyl]-1,7-naphthyridin-6-yl] trifluoromethanesulfonate has a molecular weight of 438.31 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[3-(trifluoromethoxy)phenyl]-1,7-naphthyridin-6-yl] trifluoromethanesulfonate is sourced from PubChem (CID 71499996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).