3-[3-fluoro-5-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]phenyl]prop-2-yn-1-ol

C16H21FO3 — CID 115942443

IUPAC3-[3-fluoro-5-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]phenyl]prop-2-yn-1-ol
SMILESCC(C)(C)OCCOCc1cc(F)cc(C#CCO)c1
InChIInChI=1S/C16H21FO3/c1-16(2,3)20-8-7-19-12-14-9-13(5-4-6-18)10-15(17)11-14/h9-11,18H,6-8,12H2,1-3H3
InChIKeyQUVUMJCYGNNJPR-UHFFFAOYSA-N
MW280.34 g/mol
LogP2.50
Rot. Bonds5

About 3-[3-fluoro-5-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]phenyl]prop-2-yn-1-ol

3-[3-fluoro-5-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]phenyl]prop-2-yn-1-ol (PubChem CID 115942443) has the molecular formula C16H21FO3 and a molecular weight of 280.34 g/mol. Its IUPAC name is 3-[3-fluoro-5-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[3-fluoro-5-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]phenyl]prop-2-yn-1-ol
PubChem CID115942443
Molecular FormulaC16H21FO3
Molecular Weight280.34 g/mol
Exact Mass280.15
IUPAC Name3-[3-fluoro-5-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]phenyl]prop-2-yn-1-ol
SMILESCC(C)(C)OCCOCc1cc(F)cc(C#CCO)c1
InChIInChI=1S/C16H21FO3/c1-16(2,3)20-8-7-19-12-14-9-13(5-4-6-18)10-15(17)11-14/h9-11,18H,6-8,12H2,1-3H3
InChIKeyQUVUMJCYGNNJPR-UHFFFAOYSA-N
XLogP2.50
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-5-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]phenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[3-fluoro-5-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]phenyl]prop-2-yn-1-ol (CID 115942443) is 3-[3-fluoro-5-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[3-fluoro-5-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]phenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[3-fluoro-5-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]phenyl]prop-2-yn-1-ol is CC(C)(C)OCCOCc1cc(F)cc(C#CCO)c1.
What is the InChIKey of 3-[3-fluoro-5-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]phenyl]prop-2-yn-1-ol?
The InChIKey is QUVUMJCYGNNJPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FO3/c1-16(2,3)20-8-7-19-12-14-9-13(5-4-6-18)10-15(17)11-14/h9-11,18H,6-8,12H2,1-3H3.
What are the key properties of 3-[3-fluoro-5-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]phenyl]prop-2-yn-1-ol?
3-[3-fluoro-5-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]phenyl]prop-2-yn-1-ol has a molecular weight of 280.34 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-5-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 115942443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).