4-[3-fluoro-5-(pyridin-3-ylmethoxy)phenyl]but-3-yn-1-ol

C16H14FNO2 — CID 81325820

IUPAC4-[3-fluoro-5-(pyridin-3-ylmethoxy)phenyl]but-3-yn-1-ol
SMILESOCCC#Cc1cc(F)cc(OCc2cccnc2)c1
InChIInChI=1S/C16H14FNO2/c17-15-8-13(4-1-2-7-19)9-16(10-15)20-12-14-5-3-6-18-11-14/h3,5-6,8-11,19H,2,7,12H2
InChIKeyJYBFIJLOEIFPGM-UHFFFAOYSA-N
MW271.29 g/mol
LogP2.53
Rot. Bonds4

About 4-[3-fluoro-5-(pyridin-3-ylmethoxy)phenyl]but-3-yn-1-ol

4-[3-fluoro-5-(pyridin-3-ylmethoxy)phenyl]but-3-yn-1-ol (PubChem CID 81325820) has the molecular formula C16H14FNO2 and a molecular weight of 271.29 g/mol. Its IUPAC name is 4-[3-fluoro-5-(pyridin-3-ylmethoxy)phenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[3-fluoro-5-(pyridin-3-ylmethoxy)phenyl]but-3-yn-1-ol
PubChem CID81325820
Molecular FormulaC16H14FNO2
Molecular Weight271.29 g/mol
Exact Mass271.10
IUPAC Name4-[3-fluoro-5-(pyridin-3-ylmethoxy)phenyl]but-3-yn-1-ol
SMILESOCCC#Cc1cc(F)cc(OCc2cccnc2)c1
InChIInChI=1S/C16H14FNO2/c17-15-8-13(4-1-2-7-19)9-16(10-15)20-12-14-5-3-6-18-11-14/h3,5-6,8-11,19H,2,7,12H2
InChIKeyJYBFIJLOEIFPGM-UHFFFAOYSA-N
XLogP2.53
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[3-(4-chlorobut-1-ynyl)-5-fluorophenoxy]methyl]pyridine
CID 81325601
4-[3-(pyridin-3-ylmethoxy)phenyl]but-3-yn-1-ol
CID 60801476
4-[3-fluoro-5-[(3-methylphenyl)methoxy]phenyl]but-3-yn-1-ol
CID 81314616
4-[3-[(3-chlorophenyl)methoxy]-5-fluorophenyl]but-3-yn-1-ol
CID 81315261
4-[3-[(2-chlorophenyl)methoxy]-5-fluorophenyl]but-3-yn-1-ol
CID 81314615
4-[3-fluoro-5-[(1-methylpyrazol-3-yl)methoxy]phenyl]but-3-yn-1-ol
CID 82878157
3-[[4-(pyridin-3-ylmethoxy)phenoxy]methyl]pyridine
CID 91147542
4-[3-fluoro-5-(2-pyrazol-1-ylethoxy)phenyl]but-3-yn-1-ol
CID 81326130
4-(3-butoxy-5-fluorophenyl)but-3-yn-1-ol
CID 81325741
3-[3-fluoro-5-(pyrimidin-2-ylmethoxy)phenyl]prop-2-yn-1-ol
CID 81326043
3-[2-fluoro-4-(pyridin-3-ylmethoxy)phenyl]prop-2-yn-1-ol
CID 65202970
4-[3-fluoro-5-(phenylmethoxymethyl)phenyl]but-3-yn-1-ol
CID 79699501

Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-5-(pyridin-3-ylmethoxy)phenyl]but-3-yn-1-ol?
The IUPAC name of 4-[3-fluoro-5-(pyridin-3-ylmethoxy)phenyl]but-3-yn-1-ol (CID 81325820) is 4-[3-fluoro-5-(pyridin-3-ylmethoxy)phenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[3-fluoro-5-(pyridin-3-ylmethoxy)phenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[3-fluoro-5-(pyridin-3-ylmethoxy)phenyl]but-3-yn-1-ol is OCCC#Cc1cc(F)cc(OCc2cccnc2)c1.
What is the InChIKey of 4-[3-fluoro-5-(pyridin-3-ylmethoxy)phenyl]but-3-yn-1-ol?
The InChIKey is JYBFIJLOEIFPGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNO2/c17-15-8-13(4-1-2-7-19)9-16(10-15)20-12-14-5-3-6-18-11-14/h3,5-6,8-11,19H,2,7,12H2.
What are the key properties of 4-[3-fluoro-5-(pyridin-3-ylmethoxy)phenyl]but-3-yn-1-ol?
4-[3-fluoro-5-(pyridin-3-ylmethoxy)phenyl]but-3-yn-1-ol has a molecular weight of 271.29 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-5-(pyridin-3-ylmethoxy)phenyl]but-3-yn-1-ol is sourced from PubChem (CID 81325820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).