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

C16H19FO3 — CID 79710124

IUPAC4-[3-fluoro-5-(oxan-4-yloxymethyl)phenyl]but-3-yn-1-ol
SMILESOCCC#Cc1cc(F)cc(COC2CCOCC2)c1
InChIInChI=1S/C16H19FO3/c17-15-10-13(3-1-2-6-18)9-14(11-15)12-20-16-4-7-19-8-5-16/h9-11,16,18H,2,4-8,12H2
InChIKeyPYTZRVZISRRYTO-UHFFFAOYSA-N
MW278.32 g/mol
LogP2.26
Rot. Bonds4

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

4-[3-fluoro-5-(oxan-4-yloxymethyl)phenyl]but-3-yn-1-ol (PubChem CID 79710124) has the molecular formula C16H19FO3 and a molecular weight of 278.32 g/mol. Its IUPAC name is 4-[3-fluoro-5-(oxan-4-yloxymethyl)phenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[3-fluoro-5-(oxan-4-yloxymethyl)phenyl]but-3-yn-1-ol
PubChem CID79710124
Molecular FormulaC16H19FO3
Molecular Weight278.32 g/mol
Exact Mass278.13
IUPAC Name4-[3-fluoro-5-(oxan-4-yloxymethyl)phenyl]but-3-yn-1-ol
SMILESOCCC#Cc1cc(F)cc(COC2CCOCC2)c1
InChIInChI=1S/C16H19FO3/c17-15-10-13(3-1-2-6-18)9-14(11-15)12-20-16-4-7-19-8-5-16/h9-11,16,18H,2,4-8,12H2
InChIKeyPYTZRVZISRRYTO-UHFFFAOYSA-N
XLogP2.26
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[3-fluoro-5-(oxan-4-yloxymethyl)phenyl]but-3-yn-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3-[(4,4-dimethylcyclohexyl)oxymethyl]-5-fluorophenyl]prop-2-yn-1-ol
CID 114341902
4-[3-(cyclohexylmethoxymethyl)-5-fluorophenyl]but-3-yn-1-ol
CID 79699980
3-[3-(cycloheptyloxymethyl)-5-fluorophenyl]prop-2-yn-1-amine
CID 79706285
4-[3-fluoro-5-(3-methoxypropoxymethyl)phenyl]but-3-yn-1-ol
CID 79710939
4-[3-fluoro-5-(phenylmethoxymethyl)phenyl]but-3-yn-1-ol
CID 79699501
4-[3-fluoro-5-(oxan-3-yloxy)phenyl]but-3-yn-1-ol
CID 107137047
3-[3-fluoro-5-[(3-methylcyclohexyl)oxymethyl]phenyl]prop-2-yn-1-ol
CID 79710418
4-[3-(butan-2-yloxymethyl)-5-fluorophenyl]but-3-yn-1-ol
CID 79710714
4-[4-(oxan-4-yloxy)phenyl]but-3-yn-1-ol
CID 63936692
4-[3-[(dimethylamino)methyl]-5-fluorophenyl]but-3-yn-1-ol
CID 79710151
4-[3-[[cyclopropyl(2-methoxyethyl)amino]methyl]-5-fluorophenyl]but-3-yn-1-ol
CID 79698130
4-[3-fluoro-5-[(2-methylpyrrolidin-1-yl)methyl]phenyl]but-3-yn-1-ol
CID 79710148

Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-5-(oxan-4-yloxymethyl)phenyl]but-3-yn-1-ol?
The IUPAC name of 4-[3-fluoro-5-(oxan-4-yloxymethyl)phenyl]but-3-yn-1-ol (CID 79710124) is 4-[3-fluoro-5-(oxan-4-yloxymethyl)phenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[3-fluoro-5-(oxan-4-yloxymethyl)phenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[3-fluoro-5-(oxan-4-yloxymethyl)phenyl]but-3-yn-1-ol is OCCC#Cc1cc(F)cc(COC2CCOCC2)c1.
What is the InChIKey of 4-[3-fluoro-5-(oxan-4-yloxymethyl)phenyl]but-3-yn-1-ol?
The InChIKey is PYTZRVZISRRYTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FO3/c17-15-10-13(3-1-2-6-18)9-14(11-15)12-20-16-4-7-19-8-5-16/h9-11,16,18H,2,4-8,12H2.
What are the key properties of 4-[3-fluoro-5-(oxan-4-yloxymethyl)phenyl]but-3-yn-1-ol?
4-[3-fluoro-5-(oxan-4-yloxymethyl)phenyl]but-3-yn-1-ol has a molecular weight of 278.32 g/mol, XLogP of 2.26, 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-(oxan-4-yloxymethyl)phenyl]but-3-yn-1-ol is sourced from PubChem (CID 79710124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).