1,1,1,3,3,3-hexafluoro-2-pyridin-1-ium-4-ylpropan-2-ol

C8H6F6NO+ — CID 149173575

IUPAC1,1,1,3,3,3-hexafluoro-2-pyridin-1-ium-4-ylpropan-2-ol
SMILESOC(c1cc[nH+]cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H5F6NO/c9-7(10,11)6(16,8(12,13)14)5-1-3-15-4-2-5/h1-4,16H/p+1
InChIKeyWZNPHBUGEABIRR-UHFFFAOYSA-O
MW246.13 g/mol
LogP1.81
Rot. Bonds1

About 1,1,1,3,3,3-hexafluoro-2-pyridin-1-ium-4-ylpropan-2-ol

1,1,1,3,3,3-hexafluoro-2-pyridin-1-ium-4-ylpropan-2-ol (PubChem CID 149173575) has the molecular formula C8H6F6NO+ and a molecular weight of 246.13 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-pyridin-1-ium-4-ylpropan-2-ol.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-pyridin-1-ium-4-ylpropan-2-ol
PubChem CID149173575
Molecular FormulaC8H6F6NO+
Molecular Weight246.13 g/mol
Exact Mass246.03
IUPAC Name1,1,1,3,3,3-hexafluoro-2-pyridin-1-ium-4-ylpropan-2-ol
SMILESOC(c1cc[nH+]cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H5F6NO/c9-7(10,11)6(16,8(12,13)14)5-1-3-15-4-2-5/h1-4,16H/p+1
InChIKeyWZNPHBUGEABIRR-UHFFFAOYSA-O
XLogP1.81
TPSA34.37 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.13
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoro-2-pyridin-1-ium-4-ylpropan-2-ol?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-pyridin-1-ium-4-ylpropan-2-ol (CID 149173575) is 1,1,1,3,3,3-hexafluoro-2-pyridin-1-ium-4-ylpropan-2-ol.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-pyridin-1-ium-4-ylpropan-2-ol?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-pyridin-1-ium-4-ylpropan-2-ol is OC(c1cc[nH+]cc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-pyridin-1-ium-4-ylpropan-2-ol?
The InChIKey is WZNPHBUGEABIRR-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H5F6NO/c9-7(10,11)6(16,8(12,13)14)5-1-3-15-4-2-5/h1-4,16H/p+1.
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-pyridin-1-ium-4-ylpropan-2-ol?
1,1,1,3,3,3-hexafluoro-2-pyridin-1-ium-4-ylpropan-2-ol has a molecular weight of 246.13 g/mol, XLogP of 1.81, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoro-2-pyridin-1-ium-4-ylpropan-2-ol is sourced from PubChem (CID 149173575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).