2-[2-[3-(2-cyclopropylethynyl)phenyl]-1-fluoroprop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C20H24BFO2 — CID 171114151

IUPAC2-[2-[3-(2-cyclopropylethynyl)phenyl]-1-fluoroprop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC(=C(F)B1OC(C)(C)C(C)(C)O1)c1cccc(C#CC2CC2)c1
InChIInChI=1S/C20H24BFO2/c1-14(18(22)21-23-19(2,3)20(4,5)24-21)17-8-6-7-16(13-17)12-11-15-9-10-15/h6-8,13,15H,9-10H2,1-5H3
InChIKeySKSPIZOEBAQZSU-UHFFFAOYSA-N
MW326.22 g/mol
LogP4.78
Rot. Bonds2

About 2-[2-[3-(2-cyclopropylethynyl)phenyl]-1-fluoroprop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[2-[3-(2-cyclopropylethynyl)phenyl]-1-fluoroprop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 171114151) has the molecular formula C20H24BFO2 and a molecular weight of 326.22 g/mol. Its IUPAC name is 2-[2-[3-(2-cyclopropylethynyl)phenyl]-1-fluoroprop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[2-[3-(2-cyclopropylethynyl)phenyl]-1-fluoroprop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID171114151
Molecular FormulaC20H24BFO2
Molecular Weight326.22 g/mol
Exact Mass326.19
IUPAC Name2-[2-[3-(2-cyclopropylethynyl)phenyl]-1-fluoroprop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC(=C(F)B1OC(C)(C)C(C)(C)O1)c1cccc(C#CC2CC2)c1
InChIInChI=1S/C20H24BFO2/c1-14(18(22)21-23-19(2,3)20(4,5)24-21)17-8-6-7-16(13-17)12-11-15-9-10-15/h6-8,13,15H,9-10H2,1-5H3
InChIKeySKSPIZOEBAQZSU-UHFFFAOYSA-N
XLogP4.78
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.22
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(1-fluoro-2-naphthalen-2-ylprop-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171113367
2-[2-[2-(2-cyclopropylethynyl)-5-fluorophenyl]-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111093
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
1-[4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]phenyl]piperidine
CID 171111965
4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-N-methylaniline
CID 171112272
2-[1-fluoro-2-phenyl-2-(thian-4-yl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171114087
3-(2-cyclohexylethynyl)benzoic acid
CID 140982933
[4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone
CID 171112502
1-cyclobutyl-4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]pyrazole
CID 171113774
methyl 4-[2-fluoro-1-piperidin-4-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzoate
CID 171114046
1-[3-[4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]phenyl]prop-2-ynyl]pyrrolidin-2-one
CID 171114129
3-[2-fluoro-1-(oxan-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine
CID 171114034

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(2-cyclopropylethynyl)phenyl]-1-fluoroprop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[2-[3-(2-cyclopropylethynyl)phenyl]-1-fluoroprop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 171114151) is 2-[2-[3-(2-cyclopropylethynyl)phenyl]-1-fluoroprop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[2-[3-(2-cyclopropylethynyl)phenyl]-1-fluoroprop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[2-[3-(2-cyclopropylethynyl)phenyl]-1-fluoroprop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC(=C(F)B1OC(C)(C)C(C)(C)O1)c1cccc(C#CC2CC2)c1.
What is the InChIKey of 2-[2-[3-(2-cyclopropylethynyl)phenyl]-1-fluoroprop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is SKSPIZOEBAQZSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BFO2/c1-14(18(22)21-23-19(2,3)20(4,5)24-21)17-8-6-7-16(13-17)12-11-15-9-10-15/h6-8,13,15H,9-10H2,1-5H3.
What are the key properties of 2-[2-[3-(2-cyclopropylethynyl)phenyl]-1-fluoroprop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[2-[3-(2-cyclopropylethynyl)phenyl]-1-fluoroprop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 326.22 g/mol, XLogP of 4.78, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(2-cyclopropylethynyl)phenyl]-1-fluoroprop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 171114151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).