3-(4-chlorobut-1-ynyl)-5-(2-fluoroethoxy)pyridine

C11H11ClFNO — CID 80694312

IUPAC3-(4-chlorobut-1-ynyl)-5-(2-fluoroethoxy)pyridine
SMILESFCCOc1cncc(C#CCCCl)c1
InChIInChI=1S/C11H11ClFNO/c12-4-2-1-3-10-7-11(9-14-8-10)15-6-5-13/h7-9H,2,4-6H2
InChIKeyVLIDWIQCZTXHFI-UHFFFAOYSA-N
MW227.67 g/mol
LogP2.41
Rot. Bonds4

About 3-(4-chlorobut-1-ynyl)-5-(2-fluoroethoxy)pyridine

3-(4-chlorobut-1-ynyl)-5-(2-fluoroethoxy)pyridine (PubChem CID 80694312) has the molecular formula C11H11ClFNO and a molecular weight of 227.67 g/mol. Its IUPAC name is 3-(4-chlorobut-1-ynyl)-5-(2-fluoroethoxy)pyridine.

Molecular Properties

Compound Name3-(4-chlorobut-1-ynyl)-5-(2-fluoroethoxy)pyridine
PubChem CID80694312
Molecular FormulaC11H11ClFNO
Molecular Weight227.67 g/mol
Exact Mass227.05
IUPAC Name3-(4-chlorobut-1-ynyl)-5-(2-fluoroethoxy)pyridine
SMILESFCCOc1cncc(C#CCCCl)c1
InChIInChI=1S/C11H11ClFNO/c12-4-2-1-3-10-7-11(9-14-8-10)15-6-5-13/h7-9H,2,4-6H2
InChIKeyVLIDWIQCZTXHFI-UHFFFAOYSA-N
XLogP2.41
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.67
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorobut-1-ynyl)-5-(2-fluoroethoxy)pyridine?
The IUPAC name of 3-(4-chlorobut-1-ynyl)-5-(2-fluoroethoxy)pyridine (CID 80694312) is 3-(4-chlorobut-1-ynyl)-5-(2-fluoroethoxy)pyridine.
What is the SMILES notation for 3-(4-chlorobut-1-ynyl)-5-(2-fluoroethoxy)pyridine?
The canonical SMILES for 3-(4-chlorobut-1-ynyl)-5-(2-fluoroethoxy)pyridine is FCCOc1cncc(C#CCCCl)c1.
What is the InChIKey of 3-(4-chlorobut-1-ynyl)-5-(2-fluoroethoxy)pyridine?
The InChIKey is VLIDWIQCZTXHFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClFNO/c12-4-2-1-3-10-7-11(9-14-8-10)15-6-5-13/h7-9H,2,4-6H2.
What are the key properties of 3-(4-chlorobut-1-ynyl)-5-(2-fluoroethoxy)pyridine?
3-(4-chlorobut-1-ynyl)-5-(2-fluoroethoxy)pyridine has a molecular weight of 227.67 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorobut-1-ynyl)-5-(2-fluoroethoxy)pyridine is sourced from PubChem (CID 80694312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).