1-[5-[3-(5-bromo-2-phenylmethoxyphenyl)thiophen-2-yl]pyridin-1-ium-3-yl]-2,2,2-trifluoroethanol

C24H18BrF3NO2S+ — CID 18718059

IUPAC1-[5-[3-(5-bromo-2-phenylmethoxyphenyl)thiophen-2-yl]pyridin-1-ium-3-yl]-2,2,2-trifluoroethanol
SMILESOC(c1c[nH+]cc(-c2sccc2-c2cc(Br)ccc2OCc2ccccc2)c1)C(F)(F)F
InChIInChI=1S/C24H17BrF3NO2S/c25-18-6-7-21(31-14-15-4-2-1-3-5-15)20(11-18)19-8-9-32-22(19)16-10-17(13-29-12-16)23(30)24(26,27)28/h1-13,23,30H,14H2/p+1
InChIKeyREPXILUILUTVRG-UHFFFAOYSA-O
MW521.38 g/mol
LogP6.83
Rot. Bonds6

About 1-[5-[3-(5-bromo-2-phenylmethoxyphenyl)thiophen-2-yl]pyridin-1-ium-3-yl]-2,2,2-trifluoroethanol

1-[5-[3-(5-bromo-2-phenylmethoxyphenyl)thiophen-2-yl]pyridin-1-ium-3-yl]-2,2,2-trifluoroethanol (PubChem CID 18718059) has the molecular formula C24H18BrF3NO2S+ and a molecular weight of 521.38 g/mol. Its IUPAC name is 1-[5-[3-(5-bromo-2-phenylmethoxyphenyl)thiophen-2-yl]pyridin-1-ium-3-yl]-2,2,2-trifluoroethanol.

Molecular Properties

Compound Name1-[5-[3-(5-bromo-2-phenylmethoxyphenyl)thiophen-2-yl]pyridin-1-ium-3-yl]-2,2,2-trifluoroethanol
PubChem CID18718059
Molecular FormulaC24H18BrF3NO2S+
Molecular Weight521.38 g/mol
Exact Mass520.02
IUPAC Name1-[5-[3-(5-bromo-2-phenylmethoxyphenyl)thiophen-2-yl]pyridin-1-ium-3-yl]-2,2,2-trifluoroethanol
SMILESOC(c1c[nH+]cc(-c2sccc2-c2cc(Br)ccc2OCc2ccccc2)c1)C(F)(F)F
InChIInChI=1S/C24H17BrF3NO2S/c25-18-6-7-21(31-14-15-4-2-1-3-5-15)20(11-18)19-8-9-32-22(19)16-10-17(13-29-12-16)23(30)24(26,27)28/h1-13,23,30H,14H2/p+1
InChIKeyREPXILUILUTVRG-UHFFFAOYSA-O
XLogP6.83
TPSA43.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.38
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-(5-bromo-2-phenylmethoxyphenyl)thiophen-2-yl]pyridin-1-ium-3-yl]-2,2,2-trifluoroethanol?
The IUPAC name of 1-[5-[3-(5-bromo-2-phenylmethoxyphenyl)thiophen-2-yl]pyridin-1-ium-3-yl]-2,2,2-trifluoroethanol (CID 18718059) is 1-[5-[3-(5-bromo-2-phenylmethoxyphenyl)thiophen-2-yl]pyridin-1-ium-3-yl]-2,2,2-trifluoroethanol.
What is the SMILES notation for 1-[5-[3-(5-bromo-2-phenylmethoxyphenyl)thiophen-2-yl]pyridin-1-ium-3-yl]-2,2,2-trifluoroethanol?
The canonical SMILES for 1-[5-[3-(5-bromo-2-phenylmethoxyphenyl)thiophen-2-yl]pyridin-1-ium-3-yl]-2,2,2-trifluoroethanol is OC(c1c[nH+]cc(-c2sccc2-c2cc(Br)ccc2OCc2ccccc2)c1)C(F)(F)F.
What is the InChIKey of 1-[5-[3-(5-bromo-2-phenylmethoxyphenyl)thiophen-2-yl]pyridin-1-ium-3-yl]-2,2,2-trifluoroethanol?
The InChIKey is REPXILUILUTVRG-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H17BrF3NO2S/c25-18-6-7-21(31-14-15-4-2-1-3-5-15)20(11-18)19-8-9-32-22(19)16-10-17(13-29-12-16)23(30)24(26,27)28/h1-13,23,30H,14H2/p+1.
What are the key properties of 1-[5-[3-(5-bromo-2-phenylmethoxyphenyl)thiophen-2-yl]pyridin-1-ium-3-yl]-2,2,2-trifluoroethanol?
1-[5-[3-(5-bromo-2-phenylmethoxyphenyl)thiophen-2-yl]pyridin-1-ium-3-yl]-2,2,2-trifluoroethanol has a molecular weight of 521.38 g/mol, XLogP of 6.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3-(5-bromo-2-phenylmethoxyphenyl)thiophen-2-yl]pyridin-1-ium-3-yl]-2,2,2-trifluoroethanol is sourced from PubChem (CID 18718059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).