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

C11H9ClFNO2 — CID 167426962

IUPAC3-[2-(6-chloro-4-fluoro-3-pyridinyl)ethynyl]oxolan-3-ol
SMILESOC1(C#Cc2cnc(Cl)cc2F)CCOC1
InChIInChI=1S/C11H9ClFNO2/c12-10-5-9(13)8(6-14-10)1-2-11(15)3-4-16-7-11/h5-6,15H,3-4,7H2
InChIKeyPFHOOTUOIBOKKC-UHFFFAOYSA-N
MW241.65 g/mol
LogP1.38
Rot. Bonds

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

3-[2-(6-chloro-4-fluoro-3-pyridinyl)ethynyl]oxolan-3-ol (PubChem CID 167426962) has the molecular formula C11H9ClFNO2 and a molecular weight of 241.65 g/mol. Its IUPAC name is 3-[2-(6-chloro-4-fluoro-3-pyridinyl)ethynyl]oxolan-3-ol.

Molecular Properties

Compound Name3-[2-(6-chloro-4-fluoro-3-pyridinyl)ethynyl]oxolan-3-ol
PubChem CID167426962
Molecular FormulaC11H9ClFNO2
Molecular Weight241.65 g/mol
Exact Mass241.03
IUPAC Name3-[2-(6-chloro-4-fluoro-3-pyridinyl)ethynyl]oxolan-3-ol
SMILESOC1(C#Cc2cnc(Cl)cc2F)CCOC1
InChIInChI=1S/C11H9ClFNO2/c12-10-5-9(13)8(6-14-10)1-2-11(15)3-4-16-7-11/h5-6,15H,3-4,7H2
InChIKeyPFHOOTUOIBOKKC-UHFFFAOYSA-N
XLogP1.38
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.65
LogP ≤ 51.38
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 3-[2-(6-chloro-4-fluoro-3-pyridinyl)ethynyl]oxolan-3-ol?
The IUPAC name of 3-[2-(6-chloro-4-fluoro-3-pyridinyl)ethynyl]oxolan-3-ol (CID 167426962) is 3-[2-(6-chloro-4-fluoro-3-pyridinyl)ethynyl]oxolan-3-ol.
What is the SMILES notation for 3-[2-(6-chloro-4-fluoro-3-pyridinyl)ethynyl]oxolan-3-ol?
The canonical SMILES for 3-[2-(6-chloro-4-fluoro-3-pyridinyl)ethynyl]oxolan-3-ol is OC1(C#Cc2cnc(Cl)cc2F)CCOC1.
What is the InChIKey of 3-[2-(6-chloro-4-fluoro-3-pyridinyl)ethynyl]oxolan-3-ol?
The InChIKey is PFHOOTUOIBOKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClFNO2/c12-10-5-9(13)8(6-14-10)1-2-11(15)3-4-16-7-11/h5-6,15H,3-4,7H2.
What are the key properties of 3-[2-(6-chloro-4-fluoro-3-pyridinyl)ethynyl]oxolan-3-ol?
3-[2-(6-chloro-4-fluoro-3-pyridinyl)ethynyl]oxolan-3-ol has a molecular weight of 241.65 g/mol, XLogP of 1.38, 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]oxolan-3-ol is sourced from PubChem (CID 167426962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).