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

C24H18BrClF3NO2S — CID 160603869

IUPAC1-[5-[3-(5-bromo-2-phenylmethoxyphenyl)thiophen-2-yl]pyridin-1-ium-3-yl]-2,2,2-trifluoroethanol chloride
SMILESOC(c1c[nH+]cc(-c2sccc2-c2cc(Br)ccc2OCc2ccccc2)c1)C(F)(F)F.[Cl-]
InChIInChI=1S/C24H17BrF3NO2S.ClH/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;1H
InChIKeyKOUIWGPSDXMCQC-UHFFFAOYSA-N
MW556.83 g/mol
LogP3.84
Rot. Bonds6

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

1-[5-[3-(5-bromo-2-phenylmethoxyphenyl)thiophen-2-yl]pyridin-1-ium-3-yl]-2,2,2-trifluoroethanol chloride (PubChem CID 160603869) has the molecular formula C24H18BrClF3NO2S and a molecular weight of 556.83 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 chloride.

Molecular Properties

Compound Name1-[5-[3-(5-bromo-2-phenylmethoxyphenyl)thiophen-2-yl]pyridin-1-ium-3-yl]-2,2,2-trifluoroethanol chloride
PubChem CID160603869
Molecular FormulaC24H18BrClF3NO2S
Molecular Weight556.83 g/mol
Exact Mass554.99
IUPAC Name1-[5-[3-(5-bromo-2-phenylmethoxyphenyl)thiophen-2-yl]pyridin-1-ium-3-yl]-2,2,2-trifluoroethanol chloride
SMILESOC(c1c[nH+]cc(-c2sccc2-c2cc(Br)ccc2OCc2ccccc2)c1)C(F)(F)F.[Cl-]
InChIInChI=1S/C24H17BrF3NO2S.ClH/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;1H
InChIKeyKOUIWGPSDXMCQC-UHFFFAOYSA-N
XLogP3.84
TPSA43.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.83
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[5-[3-(5-bromo-2-phenylmethoxyphenyl)thiophen-2-yl]-3-pyridinyl]-2,2,2-trifluoroethanol
CID 10166349
[(1E,3E)-2-[3-(5-bromo-2-phenylmethoxyphenyl)thiophen-2-yl]-6,6,6-trifluoro-5-hydroxy-4-methylhexa-1,3-dienyl]azanium
CID 142049324
amino 2-[4-[3-(5-bromo-2-phenylmethoxyphenyl)thiophen-2-yl]-6-methylcyclohexa-2,4-dien-1-yl]acetate
CID 149470413
3-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]pyridine
CID 91231900
(1R)-1-(5-bromo-2-phenylmethoxyphenyl)ethanol
CID 78932268
4-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]-N-methyl-N-(pyridin-1-ium-3-ylmethyl)benzamide chloride
CID 162305831
methanol;2-phenylmethoxybicyclo[3.1.0]hexa-1,3,5-triene
CID 174530188
2-[5-(5-bromo-2-phenylmethoxyphenyl)pyrazol-1-yl]-3-(trifluoromethyl)pyridine
CID 15956895
5-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]pyridine-3-carboxylate
CID 18718074
4-bromo-2-(4-methylsulfonylphenyl)-1-phenylmethoxybenzene
CID 170459918
sodium 4-[3-(2-phenylmethoxyphenyl)thiophen-2-yl]benzoate
CID 23679676
1-(3-bromo-4-phenylmethoxy-5-propan-2-ylphenyl)-2,2,2-trifluoroethanol
CID 72705207

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 chloride?
The IUPAC name of 1-[5-[3-(5-bromo-2-phenylmethoxyphenyl)thiophen-2-yl]pyridin-1-ium-3-yl]-2,2,2-trifluoroethanol chloride (CID 160603869) is 1-[5-[3-(5-bromo-2-phenylmethoxyphenyl)thiophen-2-yl]pyridin-1-ium-3-yl]-2,2,2-trifluoroethanol chloride.
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 chloride?
The canonical SMILES for 1-[5-[3-(5-bromo-2-phenylmethoxyphenyl)thiophen-2-yl]pyridin-1-ium-3-yl]-2,2,2-trifluoroethanol chloride is OC(c1c[nH+]cc(-c2sccc2-c2cc(Br)ccc2OCc2ccccc2)c1)C(F)(F)F.[Cl-].
What is the InChIKey of 1-[5-[3-(5-bromo-2-phenylmethoxyphenyl)thiophen-2-yl]pyridin-1-ium-3-yl]-2,2,2-trifluoroethanol chloride?
The InChIKey is KOUIWGPSDXMCQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17BrF3NO2S.ClH/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;1H.
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 chloride?
1-[5-[3-(5-bromo-2-phenylmethoxyphenyl)thiophen-2-yl]pyridin-1-ium-3-yl]-2,2,2-trifluoroethanol chloride has a molecular weight of 556.83 g/mol, XLogP of 3.84, 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 chloride is sourced from PubChem (CID 160603869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).