2-[1-fluoro-2-(2-methoxyphenyl)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C17H24BFO3 — CID 171114611

IUPAC2-[1-fluoro-2-(2-methoxyphenyl)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCC(=C(F)B1OC(C)(C)C(C)(C)O1)c1ccccc1OC
InChIInChI=1S/C17H24BFO3/c1-7-12(13-10-8-9-11-14(13)20-6)15(19)18-21-16(2,3)17(4,5)22-18/h8-11H,7H2,1-6H3
InChIKeyKWUMDQJDAGMCPI-UHFFFAOYSA-N
MW306.19 g/mol
LogP4.42
Rot. Bonds4

About 2-[1-fluoro-2-(2-methoxyphenyl)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[1-fluoro-2-(2-methoxyphenyl)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 171114611) has the molecular formula C17H24BFO3 and a molecular weight of 306.19 g/mol. Its IUPAC name is 2-[1-fluoro-2-(2-methoxyphenyl)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[1-fluoro-2-(2-methoxyphenyl)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID171114611
Molecular FormulaC17H24BFO3
Molecular Weight306.19 g/mol
Exact Mass306.18
IUPAC Name2-[1-fluoro-2-(2-methoxyphenyl)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCC(=C(F)B1OC(C)(C)C(C)(C)O1)c1ccccc1OC
InChIInChI=1S/C17H24BFO3/c1-7-12(13-10-8-9-11-14(13)20-6)15(19)18-21-16(2,3)17(4,5)22-18/h8-11H,7H2,1-6H3
InChIKeyKWUMDQJDAGMCPI-UHFFFAOYSA-N
XLogP4.42
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.19
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2,3-dimethoxyphenyl)-1-fluoro-3-methylsulfanylprop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171114602
2-[2-(2,3-dimethoxyphenyl)-1-fluoro-4-[(2-methylpropan-2-yl)oxy]but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171113064
2-[3-azido-2-(2-chlorophenyl)-1-fluoroprop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171113914
2-[2-(2-chlorophenyl)-1-fluoro-4-prop-2-ynoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171112927
2-[1-fluoro-2-(3-fluoro-4-methoxyphenyl)-4-propoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171113200
2-[1-fluoro-2-(3-fluoro-2-methoxyphenyl)-4-prop-2-ynoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171113195
2-[1-fluoro-2-(3-fluoro-2-methoxyphenyl)-4-prop-2-enoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171113194
2-(2-benzyl-1-fluoro-3-phenylprop-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111964
2-(1-fluoro-2-naphthalen-1-yl-4-prop-2-ynoxybut-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171113209
3-(2-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170801065
methyl 1-[2-(2,5-dimethoxyphenyl)-3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]triazole-4-carboxylate
CID 171113986
1-methoxy-2-[(Z)-pent-2-en-3-yl]benzene
CID 12531508

Frequently Asked Questions

What is the IUPAC name of 2-[1-fluoro-2-(2-methoxyphenyl)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[1-fluoro-2-(2-methoxyphenyl)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 171114611) is 2-[1-fluoro-2-(2-methoxyphenyl)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[1-fluoro-2-(2-methoxyphenyl)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[1-fluoro-2-(2-methoxyphenyl)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CCC(=C(F)B1OC(C)(C)C(C)(C)O1)c1ccccc1OC.
What is the InChIKey of 2-[1-fluoro-2-(2-methoxyphenyl)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is KWUMDQJDAGMCPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BFO3/c1-7-12(13-10-8-9-11-14(13)20-6)15(19)18-21-16(2,3)17(4,5)22-18/h8-11H,7H2,1-6H3.
What are the key properties of 2-[1-fluoro-2-(2-methoxyphenyl)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[1-fluoro-2-(2-methoxyphenyl)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 306.19 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-fluoro-2-(2-methoxyphenyl)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 171114611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).