1,1,1,3,3,3-hexafluoro-2-(2H-pyridin-1-ium-2-id-1-yl)propan-2-ol

C8H5F6NO — CID 135053293

IUPAC1,1,1,3,3,3-hexafluoro-2-(2H-pyridin-1-ium-2-id-1-yl)propan-2-ol
SMILESOC([n+]1[c-]cccc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H5F6NO/c9-7(10,11)6(16,8(12,13)14)15-4-2-1-3-5-15/h1-4,16H
InChIKeyWSZWNWJKBVIBKV-UHFFFAOYSA-N
MW245.12 g/mol
LogP1.54
Rot. Bonds1

About 1,1,1,3,3,3-hexafluoro-2-(2H-pyridin-1-ium-2-id-1-yl)propan-2-ol

1,1,1,3,3,3-hexafluoro-2-(2H-pyridin-1-ium-2-id-1-yl)propan-2-ol (PubChem CID 135053293) has the molecular formula C8H5F6NO and a molecular weight of 245.12 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-(2H-pyridin-1-ium-2-id-1-yl)propan-2-ol.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-(2H-pyridin-1-ium-2-id-1-yl)propan-2-ol
PubChem CID135053293
Molecular FormulaC8H5F6NO
Molecular Weight245.12 g/mol
Exact Mass245.03
IUPAC Name1,1,1,3,3,3-hexafluoro-2-(2H-pyridin-1-ium-2-id-1-yl)propan-2-ol
SMILESOC([n+]1[c-]cccc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H5F6NO/c9-7(10,11)6(16,8(12,13)14)15-4-2-1-3-5-15/h1-4,16H
InChIKeyWSZWNWJKBVIBKV-UHFFFAOYSA-N
XLogP1.54
TPSA24.11 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.12
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1,1,1,3,3,3-hexafluoro-2-(2H-pyridin-1-ium-2-id-1-yl)propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoro-2-(2H-pyridin-1-ium-2-id-1-yl)propan-2-ol?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-(2H-pyridin-1-ium-2-id-1-yl)propan-2-ol (CID 135053293) is 1,1,1,3,3,3-hexafluoro-2-(2H-pyridin-1-ium-2-id-1-yl)propan-2-ol.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-(2H-pyridin-1-ium-2-id-1-yl)propan-2-ol?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-(2H-pyridin-1-ium-2-id-1-yl)propan-2-ol is OC([n+]1[c-]cccc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-(2H-pyridin-1-ium-2-id-1-yl)propan-2-ol?
The InChIKey is WSZWNWJKBVIBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F6NO/c9-7(10,11)6(16,8(12,13)14)15-4-2-1-3-5-15/h1-4,16H.
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-(2H-pyridin-1-ium-2-id-1-yl)propan-2-ol?
1,1,1,3,3,3-hexafluoro-2-(2H-pyridin-1-ium-2-id-1-yl)propan-2-ol has a molecular weight of 245.12 g/mol, XLogP of 1.54, 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-(2H-pyridin-1-ium-2-id-1-yl)propan-2-ol is sourced from PubChem (CID 135053293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).