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

C15H17FO3 — CID 107137047

IUPAC4-[3-fluoro-5-(oxan-3-yloxy)phenyl]but-3-yn-1-ol
SMILESOCCC#Cc1cc(F)cc(OC2CCCOC2)c1
InChIInChI=1S/C15H17FO3/c16-13-8-12(4-1-2-6-17)9-15(10-13)19-14-5-3-7-18-11-14/h8-10,14,17H,2-3,5-7,11H2
InChIKeyPHKVKJISDSWXNV-UHFFFAOYSA-N
MW264.30 g/mol
LogP2.12
Rot. Bonds3

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

4-[3-fluoro-5-(oxan-3-yloxy)phenyl]but-3-yn-1-ol (PubChem CID 107137047) has the molecular formula C15H17FO3 and a molecular weight of 264.30 g/mol. Its IUPAC name is 4-[3-fluoro-5-(oxan-3-yloxy)phenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[3-fluoro-5-(oxan-3-yloxy)phenyl]but-3-yn-1-ol
PubChem CID107137047
Molecular FormulaC15H17FO3
Molecular Weight264.30 g/mol
Exact Mass264.12
IUPAC Name4-[3-fluoro-5-(oxan-3-yloxy)phenyl]but-3-yn-1-ol
SMILESOCCC#Cc1cc(F)cc(OC2CCCOC2)c1
InChIInChI=1S/C15H17FO3/c16-13-8-12(4-1-2-6-17)9-15(10-13)19-14-5-3-7-18-11-14/h8-10,14,17H,2-3,5-7,11H2
InChIKeyPHKVKJISDSWXNV-UHFFFAOYSA-N
XLogP2.12
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 52.12
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-[3-fluoro-5-(oxan-3-yloxy)phenyl]but-3-yn-1-ol?
The IUPAC name of 4-[3-fluoro-5-(oxan-3-yloxy)phenyl]but-3-yn-1-ol (CID 107137047) is 4-[3-fluoro-5-(oxan-3-yloxy)phenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[3-fluoro-5-(oxan-3-yloxy)phenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[3-fluoro-5-(oxan-3-yloxy)phenyl]but-3-yn-1-ol is OCCC#Cc1cc(F)cc(OC2CCCOC2)c1.
What is the InChIKey of 4-[3-fluoro-5-(oxan-3-yloxy)phenyl]but-3-yn-1-ol?
The InChIKey is PHKVKJISDSWXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FO3/c16-13-8-12(4-1-2-6-17)9-15(10-13)19-14-5-3-7-18-11-14/h8-10,14,17H,2-3,5-7,11H2.
What are the key properties of 4-[3-fluoro-5-(oxan-3-yloxy)phenyl]but-3-yn-1-ol?
4-[3-fluoro-5-(oxan-3-yloxy)phenyl]but-3-yn-1-ol has a molecular weight of 264.30 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-5-(oxan-3-yloxy)phenyl]but-3-yn-1-ol is sourced from PubChem (CID 107137047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).