3-[[3-(4-chlorobut-1-ynyl)-5-fluorophenoxy]methyl]pyridine

C16H13ClFNO — CID 81325601

IUPAC3-[[3-(4-chlorobut-1-ynyl)-5-fluorophenoxy]methyl]pyridine
SMILESFc1cc(C#CCCCl)cc(OCc2cccnc2)c1
InChIInChI=1S/C16H13ClFNO/c17-6-2-1-4-13-8-15(18)10-16(9-13)20-12-14-5-3-7-19-11-14/h3,5,7-11H,2,6,12H2
InChIKeyZTYOXHURXBIHKC-UHFFFAOYSA-N
MW289.74 g/mol
LogP3.78
Rot. Bonds4

About 3-[[3-(4-chlorobut-1-ynyl)-5-fluorophenoxy]methyl]pyridine

3-[[3-(4-chlorobut-1-ynyl)-5-fluorophenoxy]methyl]pyridine (PubChem CID 81325601) has the molecular formula C16H13ClFNO and a molecular weight of 289.74 g/mol. Its IUPAC name is 3-[[3-(4-chlorobut-1-ynyl)-5-fluorophenoxy]methyl]pyridine.

Molecular Properties

Compound Name3-[[3-(4-chlorobut-1-ynyl)-5-fluorophenoxy]methyl]pyridine
PubChem CID81325601
Molecular FormulaC16H13ClFNO
Molecular Weight289.74 g/mol
Exact Mass289.07
IUPAC Name3-[[3-(4-chlorobut-1-ynyl)-5-fluorophenoxy]methyl]pyridine
SMILESFc1cc(C#CCCCl)cc(OCc2cccnc2)c1
InChIInChI=1S/C16H13ClFNO/c17-6-2-1-4-13-8-15(18)10-16(9-13)20-12-14-5-3-7-19-11-14/h3,5,7-11H,2,6,12H2
InChIKeyZTYOXHURXBIHKC-UHFFFAOYSA-N
XLogP3.78
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.74
LogP ≤ 53.78
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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Related Compounds

4-[3-fluoro-5-(pyridin-3-ylmethoxy)phenyl]but-3-yn-1-ol
CID 81325820
1-(4-chlorobut-1-ynyl)-3-fluoro-5-[(2-fluorophenyl)methoxy]benzene
CID 81315390
4-[3-(pyridin-3-ylmethoxy)phenyl]but-3-yn-1-ol
CID 60801476
4-[3-[(3-chlorophenyl)methoxy]-5-fluorophenyl]but-3-yn-1-ol
CID 81315261
3-[[4-(pyridin-3-ylmethoxy)phenoxy]methyl]pyridine
CID 91147542
4-[3-fluoro-5-[(3-methylphenyl)methoxy]phenyl]but-3-yn-1-ol
CID 81314616
3-(phenoxymethyl)pyridine;hydrochloride
CID 157085776
1-(4-chlorobut-1-ynyl)-3-(cyclobutylmethoxy)-5-fluorobenzene
CID 81326215
3-[[2-(3-chloroprop-1-ynyl)-4-fluorophenoxy]methyl]pyridine
CID 54923377
1-chloro-4-[[3-(4-chlorobut-1-ynyl)phenoxy]methyl]-2-fluorobenzene
CID 107885382
1-(3-chloroprop-1-ynyl)-3-[(3,5-dimethylphenyl)methoxy]-5-fluorobenzene
CID 81314752
1-[(3-chloro-4-fluorophenyl)methoxy]-3-(3-chloroprop-1-ynyl)-5-fluorobenzene
CID 103040606

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(4-chlorobut-1-ynyl)-5-fluorophenoxy]methyl]pyridine?
The IUPAC name of 3-[[3-(4-chlorobut-1-ynyl)-5-fluorophenoxy]methyl]pyridine (CID 81325601) is 3-[[3-(4-chlorobut-1-ynyl)-5-fluorophenoxy]methyl]pyridine.
What is the SMILES notation for 3-[[3-(4-chlorobut-1-ynyl)-5-fluorophenoxy]methyl]pyridine?
The canonical SMILES for 3-[[3-(4-chlorobut-1-ynyl)-5-fluorophenoxy]methyl]pyridine is Fc1cc(C#CCCCl)cc(OCc2cccnc2)c1.
What is the InChIKey of 3-[[3-(4-chlorobut-1-ynyl)-5-fluorophenoxy]methyl]pyridine?
The InChIKey is ZTYOXHURXBIHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFNO/c17-6-2-1-4-13-8-15(18)10-16(9-13)20-12-14-5-3-7-19-11-14/h3,5,7-11H,2,6,12H2.
What are the key properties of 3-[[3-(4-chlorobut-1-ynyl)-5-fluorophenoxy]methyl]pyridine?
3-[[3-(4-chlorobut-1-ynyl)-5-fluorophenoxy]methyl]pyridine has a molecular weight of 289.74 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(4-chlorobut-1-ynyl)-5-fluorophenoxy]methyl]pyridine is sourced from PubChem (CID 81325601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).