PETCM   Click here for help

GtoPdb Ligand ID: 5242

Synonyms: 1-(trichloromethyl)-2-(4-pyridine)ethanol
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 3
Topological polar surface area 33.12
Molecular weight 238.97
XLogP 1.99
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OC(C(Cl)(Cl)Cl)Cc1ccncc1
Isomeric SMILES OC(C(Cl)(Cl)Cl)Cc1ccncc1
InChI InChI=1S/C8H8Cl3NO/c9-8(10,11)7(13)5-6-1-3-12-4-2-6/h1-4,7,13H,5H2
InChI Key NGTDJJKTGRNNAU-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
1,1,1-trichloro-3-(pyridin-4-yl)propan-2-ol
Synonyms Click here for help
1-(trichloromethyl)-2-(4-pyridine)ethanol
Database Links Click here for help
CAS Registry No. 10129-56-3
GtoPdb PubChem SID 178101926
PubChem CID 224859
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Tocris
PETCM
Cat. No. 1758