2,3,5,6-tetrafluorophenol;bis((2,3,5,6-tetrafluorophenyl) 3-pyridin-4-ylpropanoate);hydrochloride

C34H21ClF12N2O5 — CID 165004296

IUPAC2,3,5,6-tetrafluorophenol;bis((2,3,5,6-tetrafluorophenyl) 3-pyridin-4-ylpropanoate);hydrochloride
SMILESCl.O=C(CCc1ccncc1)Oc1c(F)c(F)cc(F)c1F.O=C(CCc1ccncc1)Oc1c(F)c(F)cc(F)c1F.Oc1c(F)c(F)cc(F)c1F
InChIInChI=1S/2C14H9F4NO2.C6H2F4O.ClH/c2*15-9-7-10(16)13(18)14(12(9)17)21-11(20)2-1-8-3-5-19-6-4-8;7-2-1-3(8)5(10)6(11)4(2)9;/h2*3-7H,1-2H2;1,11H;1H
InChIKeyUZWBPOVMMBYDCF-UHFFFAOYSA-N
MW800.98 g/mol
LogP8.72
Rot. Bonds8

About 2,3,5,6-tetrafluorophenol;bis((2,3,5,6-tetrafluorophenyl) 3-pyridin-4-ylpropanoate);hydrochloride

2,3,5,6-tetrafluorophenol;bis((2,3,5,6-tetrafluorophenyl) 3-pyridin-4-ylpropanoate);hydrochloride (PubChem CID 165004296) has the molecular formula C34H21ClF12N2O5 and a molecular weight of 800.98 g/mol. Its IUPAC name is 2,3,5,6-tetrafluorophenol;bis((2,3,5,6-tetrafluorophenyl) 3-pyridin-4-ylpropanoate);hydrochloride.

Molecular Properties

Compound Name2,3,5,6-tetrafluorophenol;bis((2,3,5,6-tetrafluorophenyl) 3-pyridin-4-ylpropanoate);hydrochloride
PubChem CID165004296
Molecular FormulaC34H21ClF12N2O5
Molecular Weight800.98 g/mol
Exact Mass800.09
IUPAC Name2,3,5,6-tetrafluorophenol;bis((2,3,5,6-tetrafluorophenyl) 3-pyridin-4-ylpropanoate);hydrochloride
SMILESCl.O=C(CCc1ccncc1)Oc1c(F)c(F)cc(F)c1F.O=C(CCc1ccncc1)Oc1c(F)c(F)cc(F)c1F.Oc1c(F)c(F)cc(F)c1F
InChIInChI=1S/2C14H9F4NO2.C6H2F4O.ClH/c2*15-9-7-10(16)13(18)14(12(9)17)21-11(20)2-1-8-3-5-19-6-4-8;7-2-1-3(8)5(10)6(11)4(2)9;/h2*3-7H,1-2H2;1,11H;1H
InChIKeyUZWBPOVMMBYDCF-UHFFFAOYSA-N
XLogP8.72
TPSA98.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.98
LogP ≤ 58.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluorophenol;bis((2,3,5,6-tetrafluorophenyl) 3-pyridin-4-ylpropanoate);hydrochloride?
The IUPAC name of 2,3,5,6-tetrafluorophenol;bis((2,3,5,6-tetrafluorophenyl) 3-pyridin-4-ylpropanoate);hydrochloride (CID 165004296) is 2,3,5,6-tetrafluorophenol;bis((2,3,5,6-tetrafluorophenyl) 3-pyridin-4-ylpropanoate);hydrochloride.
What is the SMILES notation for 2,3,5,6-tetrafluorophenol;bis((2,3,5,6-tetrafluorophenyl) 3-pyridin-4-ylpropanoate);hydrochloride?
The canonical SMILES for 2,3,5,6-tetrafluorophenol;bis((2,3,5,6-tetrafluorophenyl) 3-pyridin-4-ylpropanoate);hydrochloride is Cl.O=C(CCc1ccncc1)Oc1c(F)c(F)cc(F)c1F.O=C(CCc1ccncc1)Oc1c(F)c(F)cc(F)c1F.Oc1c(F)c(F)cc(F)c1F.
What is the InChIKey of 2,3,5,6-tetrafluorophenol;bis((2,3,5,6-tetrafluorophenyl) 3-pyridin-4-ylpropanoate);hydrochloride?
The InChIKey is UZWBPOVMMBYDCF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H9F4NO2.C6H2F4O.ClH/c2*15-9-7-10(16)13(18)14(12(9)17)21-11(20)2-1-8-3-5-19-6-4-8;7-2-1-3(8)5(10)6(11)4(2)9;/h2*3-7H,1-2H2;1,11H;1H.
What are the key properties of 2,3,5,6-tetrafluorophenol;bis((2,3,5,6-tetrafluorophenyl) 3-pyridin-4-ylpropanoate);hydrochloride?
2,3,5,6-tetrafluorophenol;bis((2,3,5,6-tetrafluorophenyl) 3-pyridin-4-ylpropanoate);hydrochloride has a molecular weight of 800.98 g/mol, XLogP of 8.72, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluorophenol;bis((2,3,5,6-tetrafluorophenyl) 3-pyridin-4-ylpropanoate);hydrochloride is sourced from PubChem (CID 165004296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).