pyridin-1-ium-4-yl-bis[4-(trifluoromethoxy)phenyl]methanol chloride

C20H14ClF6NO3 — CID 134093443

IUPACpyridin-1-ium-4-yl-bis[4-(trifluoromethoxy)phenyl]methanol chloride
SMILESOC(c1cc[nH+]cc1)(c1ccc(OC(F)(F)F)cc1)c1ccc(OC(F)(F)F)cc1.[Cl-]
InChIInChI=1S/C20H13F6NO3.ClH/c21-19(22,23)29-16-5-1-13(2-6-16)18(28,15-9-11-27-12-10-15)14-3-7-17(8-4-14)30-20(24,25)26;/h1-12,28H;1H
InChIKeyXVKUGAYUTKPJAF-UHFFFAOYSA-N
MW465.78 g/mol
LogP1.59
Rot. Bonds5

About pyridin-1-ium-4-yl-bis[4-(trifluoromethoxy)phenyl]methanol chloride

pyridin-1-ium-4-yl-bis[4-(trifluoromethoxy)phenyl]methanol chloride (PubChem CID 134093443) has the molecular formula C20H14ClF6NO3 and a molecular weight of 465.78 g/mol. Its IUPAC name is pyridin-1-ium-4-yl-bis[4-(trifluoromethoxy)phenyl]methanol chloride.

Molecular Properties

Compound Namepyridin-1-ium-4-yl-bis[4-(trifluoromethoxy)phenyl]methanol chloride
PubChem CID134093443
Molecular FormulaC20H14ClF6NO3
Molecular Weight465.78 g/mol
Exact Mass465.06
IUPAC Namepyridin-1-ium-4-yl-bis[4-(trifluoromethoxy)phenyl]methanol chloride
SMILESOC(c1cc[nH+]cc1)(c1ccc(OC(F)(F)F)cc1)c1ccc(OC(F)(F)F)cc1.[Cl-]
InChIInChI=1S/C20H13F6NO3.ClH/c21-19(22,23)29-16-5-1-13(2-6-16)18(28,15-9-11-27-12-10-15)14-3-7-17(8-4-14)30-20(24,25)26;/h1-12,28H;1H
InChIKeyXVKUGAYUTKPJAF-UHFFFAOYSA-N
XLogP1.59
TPSA52.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.78
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

pyridin-4-yl-bis[4-(trifluoromethoxy)phenyl]methanol;hydrochloride
CID 19040918
1-(2,3-dimethylbut-3-en-2-yl)-4-(trifluoromethoxy)benzene
CID 70222036
1-(2-methylpentan-2-yl)-4-(trifluoromethoxy)benzene
CID 134341639
2,2-difluoro-N'-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethanimidamide
CID 172826560
trifluoromethoxybenzene
CID 157402708
1-(trifluoromethoxy)-4-[[4-(trifluoromethoxy)phenyl]disulfanyl]benzene
CID 86088132
methane;1-methyl-4-(trifluoromethoxy)benzene
CID 160675977
[4-(trifluoromethoxy)phenyl]phosphane;hydrochloride
CID 171933025
1,4-bis[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]benzene
CID 23625072
4-(trifluoromethoxy)-N-[4-(trifluoromethoxy)phenyl]aniline
CID 87491792
4-(trifluoromethoxy)benzoic acid;hydrochloride
CID 70271899
N-chloro-N-[4-(trifluoromethoxy)phenyl]hydroxylamine
CID 145273685

Frequently Asked Questions

What is the IUPAC name of pyridin-1-ium-4-yl-bis[4-(trifluoromethoxy)phenyl]methanol chloride?
The IUPAC name of pyridin-1-ium-4-yl-bis[4-(trifluoromethoxy)phenyl]methanol chloride (CID 134093443) is pyridin-1-ium-4-yl-bis[4-(trifluoromethoxy)phenyl]methanol chloride.
What is the SMILES notation for pyridin-1-ium-4-yl-bis[4-(trifluoromethoxy)phenyl]methanol chloride?
The canonical SMILES for pyridin-1-ium-4-yl-bis[4-(trifluoromethoxy)phenyl]methanol chloride is OC(c1cc[nH+]cc1)(c1ccc(OC(F)(F)F)cc1)c1ccc(OC(F)(F)F)cc1.[Cl-].
What is the InChIKey of pyridin-1-ium-4-yl-bis[4-(trifluoromethoxy)phenyl]methanol chloride?
The InChIKey is XVKUGAYUTKPJAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F6NO3.ClH/c21-19(22,23)29-16-5-1-13(2-6-16)18(28,15-9-11-27-12-10-15)14-3-7-17(8-4-14)30-20(24,25)26;/h1-12,28H;1H.
What are the key properties of pyridin-1-ium-4-yl-bis[4-(trifluoromethoxy)phenyl]methanol chloride?
pyridin-1-ium-4-yl-bis[4-(trifluoromethoxy)phenyl]methanol chloride has a molecular weight of 465.78 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-1-ium-4-yl-bis[4-(trifluoromethoxy)phenyl]methanol chloride is sourced from PubChem (CID 134093443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).