2-[1-fluoro-2-[4-(4-methylphenyl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C21H24BFO2 — CID 171111920

IUPAC2-[1-fluoro-2-[4-(4-methylphenyl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCc1ccc(-c2ccc(C=C(F)B3OC(C)(C)C(C)(C)O3)cc2)cc1
InChIInChI=1S/C21H24BFO2/c1-15-6-10-17(11-7-15)18-12-8-16(9-13-18)14-19(23)22-24-20(2,3)21(4,5)25-22/h6-14H,1-5H3
InChIKeyOWTPDIUQKGPQLS-UHFFFAOYSA-N
MW338.23 g/mol
LogP5.60
Rot. Bonds3

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

2-[1-fluoro-2-[4-(4-methylphenyl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 171111920) has the molecular formula C21H24BFO2 and a molecular weight of 338.23 g/mol. Its IUPAC name is 2-[1-fluoro-2-[4-(4-methylphenyl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[1-fluoro-2-[4-(4-methylphenyl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID171111920
Molecular FormulaC21H24BFO2
Molecular Weight338.23 g/mol
Exact Mass338.19
IUPAC Name2-[1-fluoro-2-[4-(4-methylphenyl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCc1ccc(-c2ccc(C=C(F)B3OC(C)(C)C(C)(C)O3)cc2)cc1
InChIInChI=1S/C21H24BFO2/c1-15-6-10-17(11-7-15)18-12-8-16(9-13-18)14-19(23)22-24-20(2,3)21(4,5)25-22/h6-14H,1-5H3
InChIKeyOWTPDIUQKGPQLS-UHFFFAOYSA-N
XLogP5.60
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.23
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[1-fluoro-2-[4-fluoro-3-(4-methylphenyl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171110953
2-[1-fluoro-2-(3-methylphenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111261
4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzoic acid
CID 171111325
4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine
CID 171109752
2-[1-fluoro-2-[4-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171109918
2-(1-fluoro-2-naphthalen-2-ylethenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111326
2-[1-fluoro-2-[4-fluoro-3-(4-fluorophenyl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171110954
3-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]prop-2-yn-1-amine
CID 171111007
1-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]cyclopropane-1-carbonitrile
CID 171110095
2-[2-(3-bromophenyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111268
3-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenoxy]pyridine
CID 171109786
methyl 3-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]prop-2-ynoate
CID 171111121

Frequently Asked Questions

What is the IUPAC name of 2-[1-fluoro-2-[4-(4-methylphenyl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[1-fluoro-2-[4-(4-methylphenyl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 171111920) is 2-[1-fluoro-2-[4-(4-methylphenyl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[1-fluoro-2-[4-(4-methylphenyl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[1-fluoro-2-[4-(4-methylphenyl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is Cc1ccc(-c2ccc(C=C(F)B3OC(C)(C)C(C)(C)O3)cc2)cc1.
What is the InChIKey of 2-[1-fluoro-2-[4-(4-methylphenyl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is OWTPDIUQKGPQLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BFO2/c1-15-6-10-17(11-7-15)18-12-8-16(9-13-18)14-19(23)22-24-20(2,3)21(4,5)25-22/h6-14H,1-5H3.
What are the key properties of 2-[1-fluoro-2-[4-(4-methylphenyl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[1-fluoro-2-[4-(4-methylphenyl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 338.23 g/mol, XLogP of 5.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-fluoro-2-[4-(4-methylphenyl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 171111920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).