4-[5-fluoro-2-(oxan-4-ylmethoxymethyl)phenyl]but-3-yn-1-ol

C17H21FO3 — CID 62383041

IUPAC4-[5-fluoro-2-(oxan-4-ylmethoxymethyl)phenyl]but-3-yn-1-ol
SMILESOCCC#Cc1cc(F)ccc1COCC1CCOCC1
InChIInChI=1S/C17H21FO3/c18-17-5-4-16(15(11-17)3-1-2-8-19)13-21-12-14-6-9-20-10-7-14/h4-5,11,14,19H,2,6-10,12-13H2
InChIKeyWMAFJYGXVJMMMX-UHFFFAOYSA-N
MW292.35 g/mol
LogP2.50
Rot. Bonds5

About 4-[5-fluoro-2-(oxan-4-ylmethoxymethyl)phenyl]but-3-yn-1-ol

4-[5-fluoro-2-(oxan-4-ylmethoxymethyl)phenyl]but-3-yn-1-ol (PubChem CID 62383041) has the molecular formula C17H21FO3 and a molecular weight of 292.35 g/mol. Its IUPAC name is 4-[5-fluoro-2-(oxan-4-ylmethoxymethyl)phenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[5-fluoro-2-(oxan-4-ylmethoxymethyl)phenyl]but-3-yn-1-ol
PubChem CID62383041
Molecular FormulaC17H21FO3
Molecular Weight292.35 g/mol
Exact Mass292.15
IUPAC Name4-[5-fluoro-2-(oxan-4-ylmethoxymethyl)phenyl]but-3-yn-1-ol
SMILESOCCC#Cc1cc(F)ccc1COCC1CCOCC1
InChIInChI=1S/C17H21FO3/c18-17-5-4-16(15(11-17)3-1-2-8-19)13-21-12-14-6-9-20-10-7-14/h4-5,11,14,19H,2,6-10,12-13H2
InChIKeyWMAFJYGXVJMMMX-UHFFFAOYSA-N
XLogP2.50
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 52.50
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

4-[2-(cyclohexylmethoxymethyl)-5-fluorophenyl]but-3-yn-1-ol
CID 62383929
4-[4-(oxan-4-ylmethoxymethyl)phenyl]but-3-yn-1-ol
CID 62383035
4-[4-methoxy-2-(oxolan-3-ylmethoxymethyl)phenyl]but-3-yn-1-ol
CID 65323803
4-[4-(cyclohexylmethoxymethyl)-3-fluorophenyl]but-3-yn-1-ol
CID 62383213
4-[[2-(4-chlorobut-1-ynyl)-4-fluorophenoxy]methyl]oxane
CID 62385727
4-[2-[[cyclopropylmethyl(ethyl)amino]methyl]-5-fluorophenyl]but-3-yn-1-ol
CID 63954826
1-[[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]methyl]pyrrolidin-3-ol
CID 55131365
5-fluoro-2-(oxolan-3-ylmethoxymethyl)benzoic acid
CID 63292791
4-[2-[[cyclobutylmethyl(ethyl)amino]methyl]-5-fluorophenyl]but-3-yn-1-ol
CID 107400834
3-[2-(cyclobutyloxymethyl)-5-fluorophenyl]prop-2-yn-1-ol
CID 62141594
3-fluoro-4-(oxan-4-ylmethoxymethyl)benzenecarbothioamide
CID 62384281
4-[2-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-5-fluorophenyl]but-3-yn-1-ol
CID 83219732

Frequently Asked Questions

What is the IUPAC name of 4-[5-fluoro-2-(oxan-4-ylmethoxymethyl)phenyl]but-3-yn-1-ol?
The IUPAC name of 4-[5-fluoro-2-(oxan-4-ylmethoxymethyl)phenyl]but-3-yn-1-ol (CID 62383041) is 4-[5-fluoro-2-(oxan-4-ylmethoxymethyl)phenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[5-fluoro-2-(oxan-4-ylmethoxymethyl)phenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[5-fluoro-2-(oxan-4-ylmethoxymethyl)phenyl]but-3-yn-1-ol is OCCC#Cc1cc(F)ccc1COCC1CCOCC1.
What is the InChIKey of 4-[5-fluoro-2-(oxan-4-ylmethoxymethyl)phenyl]but-3-yn-1-ol?
The InChIKey is WMAFJYGXVJMMMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FO3/c18-17-5-4-16(15(11-17)3-1-2-8-19)13-21-12-14-6-9-20-10-7-14/h4-5,11,14,19H,2,6-10,12-13H2.
What are the key properties of 4-[5-fluoro-2-(oxan-4-ylmethoxymethyl)phenyl]but-3-yn-1-ol?
4-[5-fluoro-2-(oxan-4-ylmethoxymethyl)phenyl]but-3-yn-1-ol has a molecular weight of 292.35 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-fluoro-2-(oxan-4-ylmethoxymethyl)phenyl]but-3-yn-1-ol is sourced from PubChem (CID 62383041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).