3-chloro-1-(2-chloro-3-fluoro-4-pyridinyl)propane-1,2-diol

C8H8Cl2FNO2 — CID 171863134

IUPAC3-chloro-1-(2-chloro-3-fluoro-4-pyridinyl)propane-1,2-diol
SMILESOC(CCl)C(O)c1ccnc(Cl)c1F
InChIInChI=1S/C8H8Cl2FNO2/c9-3-5(13)7(14)4-1-2-12-8(10)6(4)11/h1-2,5,7,13-14H,3H2
InChIKeyJSJXQPODSIELEE-UHFFFAOYSA-N
MW240.06 g/mol
LogP1.51
Rot. Bonds3

About 3-chloro-1-(2-chloro-3-fluoro-4-pyridinyl)propane-1,2-diol

3-chloro-1-(2-chloro-3-fluoro-4-pyridinyl)propane-1,2-diol (PubChem CID 171863134) has the molecular formula C8H8Cl2FNO2 and a molecular weight of 240.06 g/mol. Its IUPAC name is 3-chloro-1-(2-chloro-3-fluoro-4-pyridinyl)propane-1,2-diol.

Molecular Properties

Compound Name3-chloro-1-(2-chloro-3-fluoro-4-pyridinyl)propane-1,2-diol
PubChem CID171863134
Molecular FormulaC8H8Cl2FNO2
Molecular Weight240.06 g/mol
Exact Mass238.99
IUPAC Name3-chloro-1-(2-chloro-3-fluoro-4-pyridinyl)propane-1,2-diol
SMILESOC(CCl)C(O)c1ccnc(Cl)c1F
InChIInChI=1S/C8H8Cl2FNO2/c9-3-5(13)7(14)4-1-2-12-8(10)6(4)11/h1-2,5,7,13-14H,3H2
InChIKeyJSJXQPODSIELEE-UHFFFAOYSA-N
XLogP1.51
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.06
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 3-chloro-1-(2-chloro-3-fluoro-4-pyridinyl)propane-1,2-diol 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 3-chloro-1-(2-chloro-3-fluoro-4-pyridinyl)propane-1,2-diol?
The IUPAC name of 3-chloro-1-(2-chloro-3-fluoro-4-pyridinyl)propane-1,2-diol (CID 171863134) is 3-chloro-1-(2-chloro-3-fluoro-4-pyridinyl)propane-1,2-diol.
What is the SMILES notation for 3-chloro-1-(2-chloro-3-fluoro-4-pyridinyl)propane-1,2-diol?
The canonical SMILES for 3-chloro-1-(2-chloro-3-fluoro-4-pyridinyl)propane-1,2-diol is OC(CCl)C(O)c1ccnc(Cl)c1F.
What is the InChIKey of 3-chloro-1-(2-chloro-3-fluoro-4-pyridinyl)propane-1,2-diol?
The InChIKey is JSJXQPODSIELEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8Cl2FNO2/c9-3-5(13)7(14)4-1-2-12-8(10)6(4)11/h1-2,5,7,13-14H,3H2.
What are the key properties of 3-chloro-1-(2-chloro-3-fluoro-4-pyridinyl)propane-1,2-diol?
3-chloro-1-(2-chloro-3-fluoro-4-pyridinyl)propane-1,2-diol has a molecular weight of 240.06 g/mol, XLogP of 1.51, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(2-chloro-3-fluoro-4-pyridinyl)propane-1,2-diol is sourced from PubChem (CID 171863134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).