4-[4-(3,3-dimethylbutoxy)-2-fluorophenyl]but-3-yn-1-ol

C16H21FO2 — CID 65203197

IUPAC4-[4-(3,3-dimethylbutoxy)-2-fluorophenyl]but-3-yn-1-ol
SMILESCC(C)(C)CCOc1ccc(C#CCCO)c(F)c1
InChIInChI=1S/C16H21FO2/c1-16(2,3)9-11-19-14-8-7-13(15(17)12-14)6-4-5-10-18/h7-8,12,18H,5,9-11H2,1-3H3
InChIKeyXJEDABJNOLRATD-UHFFFAOYSA-N
MW264.34 g/mol
LogP3.37
Rot. Bonds4

About 4-[4-(3,3-dimethylbutoxy)-2-fluorophenyl]but-3-yn-1-ol

4-[4-(3,3-dimethylbutoxy)-2-fluorophenyl]but-3-yn-1-ol (PubChem CID 65203197) has the molecular formula C16H21FO2 and a molecular weight of 264.34 g/mol. Its IUPAC name is 4-[4-(3,3-dimethylbutoxy)-2-fluorophenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[4-(3,3-dimethylbutoxy)-2-fluorophenyl]but-3-yn-1-ol
PubChem CID65203197
Molecular FormulaC16H21FO2
Molecular Weight264.34 g/mol
Exact Mass264.15
IUPAC Name4-[4-(3,3-dimethylbutoxy)-2-fluorophenyl]but-3-yn-1-ol
SMILESCC(C)(C)CCOc1ccc(C#CCCO)c(F)c1
InChIInChI=1S/C16H21FO2/c1-16(2,3)9-11-19-14-8-7-13(15(17)12-14)6-4-5-10-18/h7-8,12,18H,5,9-11H2,1-3H3
InChIKeyXJEDABJNOLRATD-UHFFFAOYSA-N
XLogP3.37
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.34
LogP ≤ 53.37
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-[4-(3,3-dimethylbutoxy)-2-fluorophenyl]but-3-yn-1-ol?
The IUPAC name of 4-[4-(3,3-dimethylbutoxy)-2-fluorophenyl]but-3-yn-1-ol (CID 65203197) is 4-[4-(3,3-dimethylbutoxy)-2-fluorophenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[4-(3,3-dimethylbutoxy)-2-fluorophenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[4-(3,3-dimethylbutoxy)-2-fluorophenyl]but-3-yn-1-ol is CC(C)(C)CCOc1ccc(C#CCCO)c(F)c1.
What is the InChIKey of 4-[4-(3,3-dimethylbutoxy)-2-fluorophenyl]but-3-yn-1-ol?
The InChIKey is XJEDABJNOLRATD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FO2/c1-16(2,3)9-11-19-14-8-7-13(15(17)12-14)6-4-5-10-18/h7-8,12,18H,5,9-11H2,1-3H3.
What are the key properties of 4-[4-(3,3-dimethylbutoxy)-2-fluorophenyl]but-3-yn-1-ol?
4-[4-(3,3-dimethylbutoxy)-2-fluorophenyl]but-3-yn-1-ol has a molecular weight of 264.34 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,3-dimethylbutoxy)-2-fluorophenyl]but-3-yn-1-ol is sourced from PubChem (CID 65203197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).