4-[[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]methyl]morpholin-3-one

C14H14FNO3 — CID 79468005

IUPAC4-[[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]methyl]morpholin-3-one
SMILESO=C1COCCN1Cc1ccc(F)cc1C#CCO
InChIInChI=1S/C14H14FNO3/c15-13-4-3-12(11(8-13)2-1-6-17)9-16-5-7-19-10-14(16)18/h3-4,8,17H,5-7,9-10H2
InChIKeyCTGCHVLVWLOOBN-UHFFFAOYSA-N
MW263.27 g/mol
LogP0.53
Rot. Bonds2

About 4-[[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]methyl]morpholin-3-one

4-[[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]methyl]morpholin-3-one (PubChem CID 79468005) has the molecular formula C14H14FNO3 and a molecular weight of 263.27 g/mol. Its IUPAC name is 4-[[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]methyl]morpholin-3-one.

Molecular Properties

Compound Name4-[[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]methyl]morpholin-3-one
PubChem CID79468005
Molecular FormulaC14H14FNO3
Molecular Weight263.27 g/mol
Exact Mass263.10
IUPAC Name4-[[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]methyl]morpholin-3-one
SMILESO=C1COCCN1Cc1ccc(F)cc1C#CCO
InChIInChI=1S/C14H14FNO3/c15-13-4-3-12(11(8-13)2-1-6-17)9-16-5-7-19-10-14(16)18/h3-4,8,17H,5-7,9-10H2
InChIKeyCTGCHVLVWLOOBN-UHFFFAOYSA-N
XLogP0.53
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]methyl]morpholin-3-one?
The IUPAC name of 4-[[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]methyl]morpholin-3-one (CID 79468005) is 4-[[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]methyl]morpholin-3-one.
What is the SMILES notation for 4-[[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]methyl]morpholin-3-one?
The canonical SMILES for 4-[[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]methyl]morpholin-3-one is O=C1COCCN1Cc1ccc(F)cc1C#CCO.
What is the InChIKey of 4-[[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]methyl]morpholin-3-one?
The InChIKey is CTGCHVLVWLOOBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FNO3/c15-13-4-3-12(11(8-13)2-1-6-17)9-16-5-7-19-10-14(16)18/h3-4,8,17H,5-7,9-10H2.
What are the key properties of 4-[[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]methyl]morpholin-3-one?
4-[[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]methyl]morpholin-3-one has a molecular weight of 263.27 g/mol, XLogP of 0.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]methyl]morpholin-3-one is sourced from PubChem (CID 79468005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).