4-[4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]phenyl]but-3-yn-1-ol

C19H24BFO3 — CID 171114141

IUPAC4-[4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]phenyl]but-3-yn-1-ol
SMILESCC(=C(F)B1OC(C)(C)C(C)(C)O1)c1ccc(C#CCCO)cc1
InChIInChI=1S/C19H24BFO3/c1-14(16-11-9-15(10-12-16)8-6-7-13-22)17(21)20-23-18(2,3)19(4,5)24-20/h9-12,22H,7,13H2,1-5H3
InChIKeyQJNBTURPWVIIOJ-UHFFFAOYSA-N
MW330.21 g/mol
LogP3.75
Rot. Bonds3

About 4-[4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]phenyl]but-3-yn-1-ol

4-[4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]phenyl]but-3-yn-1-ol (PubChem CID 171114141) has the molecular formula C19H24BFO3 and a molecular weight of 330.21 g/mol. Its IUPAC name is 4-[4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]phenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]phenyl]but-3-yn-1-ol
PubChem CID171114141
Molecular FormulaC19H24BFO3
Molecular Weight330.21 g/mol
Exact Mass330.18
IUPAC Name4-[4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]phenyl]but-3-yn-1-ol
SMILESCC(=C(F)B1OC(C)(C)C(C)(C)O1)c1ccc(C#CCCO)cc1
InChIInChI=1S/C19H24BFO3/c1-14(16-11-9-15(10-12-16)8-6-7-13-22)17(21)20-23-18(2,3)19(4,5)24-20/h9-12,22H,7,13H2,1-5H3
InChIKeyQJNBTURPWVIIOJ-UHFFFAOYSA-N
XLogP3.75
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.21
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]phenyl]but-3-yn-1-ol?
The IUPAC name of 4-[4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]phenyl]but-3-yn-1-ol (CID 171114141) is 4-[4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]phenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]phenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]phenyl]but-3-yn-1-ol is CC(=C(F)B1OC(C)(C)C(C)(C)O1)c1ccc(C#CCCO)cc1.
What is the InChIKey of 4-[4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]phenyl]but-3-yn-1-ol?
The InChIKey is QJNBTURPWVIIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BFO3/c1-14(16-11-9-15(10-12-16)8-6-7-13-22)17(21)20-23-18(2,3)19(4,5)24-20/h9-12,22H,7,13H2,1-5H3.
What are the key properties of 4-[4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]phenyl]but-3-yn-1-ol?
4-[4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]phenyl]but-3-yn-1-ol has a molecular weight of 330.21 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]phenyl]but-3-yn-1-ol is sourced from PubChem (CID 171114141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).