2-[(Z)-1,2-bis(4-fluorophenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C20H21BF2O2 — CID 102365116

IUPAC2-[(Z)-1,2-bis(4-fluorophenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(/C(=C/c2ccc(F)cc2)c2ccc(F)cc2)OC1(C)C
InChIInChI=1S/C20H21BF2O2/c1-19(2)20(3,4)25-21(24-19)18(15-7-11-17(23)12-8-15)13-14-5-9-16(22)10-6-14/h5-13H,1-4H3/b18-13+
InChIKeyCJWNDJIJIPINNW-QGOAFFKASA-N
MW342.19 g/mol
LogP5.14
Rot. Bonds3

About 2-[(Z)-1,2-bis(4-fluorophenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[(Z)-1,2-bis(4-fluorophenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 102365116) has the molecular formula C20H21BF2O2 and a molecular weight of 342.19 g/mol. Its IUPAC name is 2-[(Z)-1,2-bis(4-fluorophenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[(Z)-1,2-bis(4-fluorophenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID102365116
Molecular FormulaC20H21BF2O2
Molecular Weight342.19 g/mol
Exact Mass342.16
IUPAC Name2-[(Z)-1,2-bis(4-fluorophenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(/C(=C/c2ccc(F)cc2)c2ccc(F)cc2)OC1(C)C
InChIInChI=1S/C20H21BF2O2/c1-19(2)20(3,4)25-21(24-19)18(15-7-11-17(23)12-8-15)13-14-5-9-16(22)10-6-14/h5-13H,1-4H3/b18-13+
InChIKeyCJWNDJIJIPINNW-QGOAFFKASA-N
XLogP5.14
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.19
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzoic acid
CID 171111325
2-[1-fluoro-2-[4-fluoro-3-(4-fluorophenyl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171110954
4,4,5,5-tetramethyl-2-[(Z)-1-phenylprop-1-enyl]-1,3,2-dioxaborolane
CID 15748693
2-[1-fluoro-2-[4-(4-methylphenyl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111920
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
4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine
CID 171109752
4,4,5,5-tetramethyl-2-[(Z)-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]-1,3,2-dioxaborolane
CID 102455495
2-methyl-1-[4-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]propan-1-one
CID 170803599
2-(1-fluoro-2-naphthalen-2-ylethenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111326
2-[2-(2,5-difluorophenyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111290
2-[1-fluoro-2-[5-(4-fluorophenyl)furan-2-yl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171109706
2-[(E)-1-chloro-2-(4-fluorophenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;dichloromethane;2-[2-(4-fluorophenyl)ethynyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[(E)-1-(4-fluorophenyl)prop-1-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane
CID 157387767

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-1,2-bis(4-fluorophenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[(Z)-1,2-bis(4-fluorophenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 102365116) is 2-[(Z)-1,2-bis(4-fluorophenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[(Z)-1,2-bis(4-fluorophenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[(Z)-1,2-bis(4-fluorophenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(/C(=C/c2ccc(F)cc2)c2ccc(F)cc2)OC1(C)C.
What is the InChIKey of 2-[(Z)-1,2-bis(4-fluorophenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is CJWNDJIJIPINNW-QGOAFFKASA-N. The full InChI is InChI=1S/C20H21BF2O2/c1-19(2)20(3,4)25-21(24-19)18(15-7-11-17(23)12-8-15)13-14-5-9-16(22)10-6-14/h5-13H,1-4H3/b18-13+.
What are the key properties of 2-[(Z)-1,2-bis(4-fluorophenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[(Z)-1,2-bis(4-fluorophenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 342.19 g/mol, XLogP of 5.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-1,2-bis(4-fluorophenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 102365116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).