pyridin-4-yl-bis[4-(trifluoromethoxy)phenyl]methanol;hydrochloride

C20H14ClF6NO3 — CID 19040918

IUPACpyridin-4-yl-bis[4-(trifluoromethoxy)phenyl]methanol;hydrochloride
SMILESCl.OC(c1ccncc1)(c1ccc(OC(F)(F)F)cc1)c1ccc(OC(F)(F)F)cc1
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
LogP5.58
Rot. Bonds5

About pyridin-4-yl-bis[4-(trifluoromethoxy)phenyl]methanol;hydrochloride

pyridin-4-yl-bis[4-(trifluoromethoxy)phenyl]methanol;hydrochloride (PubChem CID 19040918) has the molecular formula C20H14ClF6NO3 and a molecular weight of 465.78 g/mol. Its IUPAC name is pyridin-4-yl-bis[4-(trifluoromethoxy)phenyl]methanol;hydrochloride.

Molecular Properties

Compound Namepyridin-4-yl-bis[4-(trifluoromethoxy)phenyl]methanol;hydrochloride
PubChem CID19040918
Molecular FormulaC20H14ClF6NO3
Molecular Weight465.78 g/mol
Exact Mass465.06
IUPAC Namepyridin-4-yl-bis[4-(trifluoromethoxy)phenyl]methanol;hydrochloride
SMILESCl.OC(c1ccncc1)(c1ccc(OC(F)(F)F)cc1)c1ccc(OC(F)(F)F)cc1
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
XLogP5.58
TPSA51.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.78
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of pyridin-4-yl-bis[4-(trifluoromethoxy)phenyl]methanol;hydrochloride?
The IUPAC name of pyridin-4-yl-bis[4-(trifluoromethoxy)phenyl]methanol;hydrochloride (CID 19040918) is pyridin-4-yl-bis[4-(trifluoromethoxy)phenyl]methanol;hydrochloride.
What is the SMILES notation for pyridin-4-yl-bis[4-(trifluoromethoxy)phenyl]methanol;hydrochloride?
The canonical SMILES for pyridin-4-yl-bis[4-(trifluoromethoxy)phenyl]methanol;hydrochloride is Cl.OC(c1ccncc1)(c1ccc(OC(F)(F)F)cc1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of pyridin-4-yl-bis[4-(trifluoromethoxy)phenyl]methanol;hydrochloride?
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-4-yl-bis[4-(trifluoromethoxy)phenyl]methanol;hydrochloride?
pyridin-4-yl-bis[4-(trifluoromethoxy)phenyl]methanol;hydrochloride has a molecular weight of 465.78 g/mol, XLogP of 5.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-4-yl-bis[4-(trifluoromethoxy)phenyl]methanol;hydrochloride is sourced from PubChem (CID 19040918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).