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

C12H11ClFNO2 — CID 167426581

IUPAC4-[2-(6-chloro-4-fluoro-3-pyridinyl)ethynyl]oxan-4-ol
SMILESOC1(C#Cc2cnc(Cl)cc2F)CCOCC1
InChIInChI=1S/C12H11ClFNO2/c13-11-7-10(14)9(8-15-11)1-2-12(16)3-5-17-6-4-12/h7-8,16H,3-6H2
InChIKeyUPEUGOCXDNPWLF-UHFFFAOYSA-N
MW255.68 g/mol
LogP1.77
Rot. Bonds

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

4-[2-(6-chloro-4-fluoro-3-pyridinyl)ethynyl]oxan-4-ol (PubChem CID 167426581) has the molecular formula C12H11ClFNO2 and a molecular weight of 255.68 g/mol. Its IUPAC name is 4-[2-(6-chloro-4-fluoro-3-pyridinyl)ethynyl]oxan-4-ol.

Molecular Properties

Compound Name4-[2-(6-chloro-4-fluoro-3-pyridinyl)ethynyl]oxan-4-ol
PubChem CID167426581
Molecular FormulaC12H11ClFNO2
Molecular Weight255.68 g/mol
Exact Mass255.05
IUPAC Name4-[2-(6-chloro-4-fluoro-3-pyridinyl)ethynyl]oxan-4-ol
SMILESOC1(C#Cc2cnc(Cl)cc2F)CCOCC1
InChIInChI=1S/C12H11ClFNO2/c13-11-7-10(14)9(8-15-11)1-2-12(16)3-5-17-6-4-12/h7-8,16H,3-6H2
InChIKeyUPEUGOCXDNPWLF-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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(6-chloro-4-fluoro-3-pyridinyl)ethynyl]oxan-4-ol?
The IUPAC name of 4-[2-(6-chloro-4-fluoro-3-pyridinyl)ethynyl]oxan-4-ol (CID 167426581) is 4-[2-(6-chloro-4-fluoro-3-pyridinyl)ethynyl]oxan-4-ol.
What is the SMILES notation for 4-[2-(6-chloro-4-fluoro-3-pyridinyl)ethynyl]oxan-4-ol?
The canonical SMILES for 4-[2-(6-chloro-4-fluoro-3-pyridinyl)ethynyl]oxan-4-ol is OC1(C#Cc2cnc(Cl)cc2F)CCOCC1.
What is the InChIKey of 4-[2-(6-chloro-4-fluoro-3-pyridinyl)ethynyl]oxan-4-ol?
The InChIKey is UPEUGOCXDNPWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClFNO2/c13-11-7-10(14)9(8-15-11)1-2-12(16)3-5-17-6-4-12/h7-8,16H,3-6H2.
What are the key properties of 4-[2-(6-chloro-4-fluoro-3-pyridinyl)ethynyl]oxan-4-ol?
4-[2-(6-chloro-4-fluoro-3-pyridinyl)ethynyl]oxan-4-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 4-[2-(6-chloro-4-fluoro-3-pyridinyl)ethynyl]oxan-4-ol is sourced from PubChem (CID 167426581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).