3-[2-(6-chloro-4-fluoro-3-pyridinyl)ethynyl]oxan-3-ol

C12H11ClFNO2 — CID 167426699

IUPAC3-[2-(6-chloro-4-fluoro-3-pyridinyl)ethynyl]oxan-3-ol
SMILESOC1(C#Cc2cnc(Cl)cc2F)CCCOC1
InChIInChI=1S/C12H11ClFNO2/c13-11-6-10(14)9(7-15-11)2-4-12(16)3-1-5-17-8-12/h6-7,16H,1,3,5,8H2
InChIKeyMYZDURDAUBHEKC-UHFFFAOYSA-N
MW255.68 g/mol
LogP1.77
Rot. Bonds

About 3-[2-(6-chloro-4-fluoro-3-pyridinyl)ethynyl]oxan-3-ol

3-[2-(6-chloro-4-fluoro-3-pyridinyl)ethynyl]oxan-3-ol (PubChem CID 167426699) has the molecular formula C12H11ClFNO2 and a molecular weight of 255.68 g/mol. Its IUPAC name is 3-[2-(6-chloro-4-fluoro-3-pyridinyl)ethynyl]oxan-3-ol.

Molecular Properties

Compound Name3-[2-(6-chloro-4-fluoro-3-pyridinyl)ethynyl]oxan-3-ol
PubChem CID167426699
Molecular FormulaC12H11ClFNO2
Molecular Weight255.68 g/mol
Exact Mass255.05
IUPAC Name3-[2-(6-chloro-4-fluoro-3-pyridinyl)ethynyl]oxan-3-ol
SMILESOC1(C#Cc2cnc(Cl)cc2F)CCCOC1
InChIInChI=1S/C12H11ClFNO2/c13-11-6-10(14)9(7-15-11)2-4-12(16)3-1-5-17-8-12/h6-7,16H,1,3,5,8H2
InChIKeyMYZDURDAUBHEKC-UHFFFAOYSA-N
XLogP1.77
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.68
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[2-(6-chloro-4-fluoro-3-pyridinyl)ethynyl]oxan-3-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 3-[2-(6-chloro-4-fluoro-3-pyridinyl)ethynyl]oxan-3-ol?
The IUPAC name of 3-[2-(6-chloro-4-fluoro-3-pyridinyl)ethynyl]oxan-3-ol (CID 167426699) is 3-[2-(6-chloro-4-fluoro-3-pyridinyl)ethynyl]oxan-3-ol.
What is the SMILES notation for 3-[2-(6-chloro-4-fluoro-3-pyridinyl)ethynyl]oxan-3-ol?
The canonical SMILES for 3-[2-(6-chloro-4-fluoro-3-pyridinyl)ethynyl]oxan-3-ol is OC1(C#Cc2cnc(Cl)cc2F)CCCOC1.
What is the InChIKey of 3-[2-(6-chloro-4-fluoro-3-pyridinyl)ethynyl]oxan-3-ol?
The InChIKey is MYZDURDAUBHEKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClFNO2/c13-11-6-10(14)9(7-15-11)2-4-12(16)3-1-5-17-8-12/h6-7,16H,1,3,5,8H2.
What are the key properties of 3-[2-(6-chloro-4-fluoro-3-pyridinyl)ethynyl]oxan-3-ol?
3-[2-(6-chloro-4-fluoro-3-pyridinyl)ethynyl]oxan-3-ol has a molecular weight of 255.68 g/mol, XLogP of 1.77, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(6-chloro-4-fluoro-3-pyridinyl)ethynyl]oxan-3-ol is sourced from PubChem (CID 167426699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).