4-[3-(butan-2-yloxymethyl)-5-fluorophenyl]but-3-yn-1-ol

C15H19FO2 — CID 79710714

IUPAC4-[3-(butan-2-yloxymethyl)-5-fluorophenyl]but-3-yn-1-ol
SMILESCCC(C)OCc1cc(F)cc(C#CCCO)c1
InChIInChI=1S/C15H19FO2/c1-3-12(2)18-11-14-8-13(6-4-5-7-17)9-15(16)10-14/h8-10,12,17H,3,5,7,11H2,1-2H3
InChIKeyWMLQPSQYEMRWIX-UHFFFAOYSA-N
MW250.31 g/mol
LogP2.87
Rot. Bonds5

About 4-[3-(butan-2-yloxymethyl)-5-fluorophenyl]but-3-yn-1-ol

4-[3-(butan-2-yloxymethyl)-5-fluorophenyl]but-3-yn-1-ol (PubChem CID 79710714) has the molecular formula C15H19FO2 and a molecular weight of 250.31 g/mol. Its IUPAC name is 4-[3-(butan-2-yloxymethyl)-5-fluorophenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[3-(butan-2-yloxymethyl)-5-fluorophenyl]but-3-yn-1-ol
PubChem CID79710714
Molecular FormulaC15H19FO2
Molecular Weight250.31 g/mol
Exact Mass250.14
IUPAC Name4-[3-(butan-2-yloxymethyl)-5-fluorophenyl]but-3-yn-1-ol
SMILESCCC(C)OCc1cc(F)cc(C#CCCO)c1
InChIInChI=1S/C15H19FO2/c1-3-12(2)18-11-14-8-13(6-4-5-7-17)9-15(16)10-14/h8-10,12,17H,3,5,7,11H2,1-2H3
InChIKeyWMLQPSQYEMRWIX-UHFFFAOYSA-N
XLogP2.87
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.31
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(butan-2-yloxymethyl)-5-fluorophenyl]but-3-yn-1-ol?
The IUPAC name of 4-[3-(butan-2-yloxymethyl)-5-fluorophenyl]but-3-yn-1-ol (CID 79710714) is 4-[3-(butan-2-yloxymethyl)-5-fluorophenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[3-(butan-2-yloxymethyl)-5-fluorophenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[3-(butan-2-yloxymethyl)-5-fluorophenyl]but-3-yn-1-ol is CCC(C)OCc1cc(F)cc(C#CCCO)c1.
What is the InChIKey of 4-[3-(butan-2-yloxymethyl)-5-fluorophenyl]but-3-yn-1-ol?
The InChIKey is WMLQPSQYEMRWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FO2/c1-3-12(2)18-11-14-8-13(6-4-5-7-17)9-15(16)10-14/h8-10,12,17H,3,5,7,11H2,1-2H3.
What are the key properties of 4-[3-(butan-2-yloxymethyl)-5-fluorophenyl]but-3-yn-1-ol?
4-[3-(butan-2-yloxymethyl)-5-fluorophenyl]but-3-yn-1-ol has a molecular weight of 250.31 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(butan-2-yloxymethyl)-5-fluorophenyl]but-3-yn-1-ol is sourced from PubChem (CID 79710714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).