2-[1-fluoro-2-(3-prop-2-enoxyphenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C17H22BFO3 — CID 171110430

IUPAC2-[1-fluoro-2-(3-prop-2-enoxyphenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESC=CCOc1cccc(C=C(F)B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C17H22BFO3/c1-6-10-20-14-9-7-8-13(11-14)12-15(19)18-21-16(2,3)17(4,5)22-18/h6-9,11-12H,1,10H2,2-5H3
InChIKeyBNRLOJYVLREKMD-UHFFFAOYSA-N
MW304.17 g/mol
LogP4.19
Rot. Bonds5

About 2-[1-fluoro-2-(3-prop-2-enoxyphenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[1-fluoro-2-(3-prop-2-enoxyphenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 171110430) has the molecular formula C17H22BFO3 and a molecular weight of 304.17 g/mol. Its IUPAC name is 2-[1-fluoro-2-(3-prop-2-enoxyphenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[1-fluoro-2-(3-prop-2-enoxyphenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID171110430
Molecular FormulaC17H22BFO3
Molecular Weight304.17 g/mol
Exact Mass304.16
IUPAC Name2-[1-fluoro-2-(3-prop-2-enoxyphenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESC=CCOc1cccc(C=C(F)B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C17H22BFO3/c1-6-10-20-14-9-7-8-13(11-14)12-15(19)18-21-16(2,3)17(4,5)22-18/h6-9,11-12H,1,10H2,2-5H3
InChIKeyBNRLOJYVLREKMD-UHFFFAOYSA-N
XLogP4.19
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.17
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[1-fluoro-2-[3-(2-phenylethoxy)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171110142
2-[1-fluoro-2-(3-methylphenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111261
1-(2-methylprop-1-enyl)-3-prop-2-enoxybenzene
CID 170196705
3-(3-ethoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170801374
2-[2-(3-bromophenyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111268
2-(1-fluoro-2-naphthalen-2-ylethenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111326
N-[3-(3-ethoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807890
S-[3-(3-phenylmethoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170805559
2-[1-fluoro-2-[4-(4-methylphenyl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111920
4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine
CID 171109752
2-[2-(3-chloro-5-propan-2-yloxyphenyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171109930
3-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenoxy]pyridine
CID 171109786

Frequently Asked Questions

What is the IUPAC name of 2-[1-fluoro-2-(3-prop-2-enoxyphenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[1-fluoro-2-(3-prop-2-enoxyphenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 171110430) is 2-[1-fluoro-2-(3-prop-2-enoxyphenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[1-fluoro-2-(3-prop-2-enoxyphenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[1-fluoro-2-(3-prop-2-enoxyphenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is C=CCOc1cccc(C=C(F)B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of 2-[1-fluoro-2-(3-prop-2-enoxyphenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is BNRLOJYVLREKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BFO3/c1-6-10-20-14-9-7-8-13(11-14)12-15(19)18-21-16(2,3)17(4,5)22-18/h6-9,11-12H,1,10H2,2-5H3.
What are the key properties of 2-[1-fluoro-2-(3-prop-2-enoxyphenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[1-fluoro-2-(3-prop-2-enoxyphenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 304.17 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-fluoro-2-(3-prop-2-enoxyphenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 171110430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).