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

C45H59B3Cl3F3O6 — CID 157387767

About 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

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 (PubChem CID 157387767) has the molecular formula C45H59B3Cl3F3O6 and a molecular weight of 891.75 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 157387767
• Molecular Formula: C45H59B3Cl3F3O6
• Molecular Weight: 891.75 g/mol
• Exact Mass: 890.36
• IUPAC Name: 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
• SMILES: C.C/C(=C/c1ccc(F)cc1)B1OC(C)(C)C(C)(C)O1.CC1(C)OB(/C(Cl)=C\c2ccc(F)cc2)OC1(C)C.CC1(C)OB(C#Cc2ccc(F)cc2)OC1(C)C.ClCCl
• InChI: InChI=1S/C15H20BFO2.C14H17BClFO2.C14H16BFO2.CH2Cl2.CH4/c1-11(10-12-6-8-13(17)9-7-12)16-18-14(2,3)15(4,5)19-16;1-13(2)14(3,4)19-15(18-13)12(16)9-10-5-7-11(17)8-6-10;1-13(2)14(3,4)18-15(17-13)10-9-11-5-7-12(16)8-6-11;2-1-3;/h6-10H,1-5H3;5-9H,1-4H3;5-8H,1-4H3;1H2;1H4/b11-10-;12-9+
• InChIKey: BLQAHAWFIABFAF-RLXXDIAFSA-N
• XLogP: 12.76
• TPSA: 55.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	891.75
LogP ≤ 5	12.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C.C/C(=C/c1ccc(F)cc1)B1OC(C)(C)C(C)(C)O1.CC1(C)OB(/C(Cl)=C\c2ccc(F)cc2)OC1(C)C.CC1(C)OB(C#Cc2ccc(F)cc2)OC1(C)C.ClCCl.

What is the InChIKey of 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?

The InChIKey is BLQAHAWFIABFAF-RLXXDIAFSA-N. The full InChI is InChI=1S/C15H20BFO2.C14H17BClFO2.C14H16BFO2.CH2Cl2.CH4/c1-11(10-12-6-8-13(17)9-7-12)16-18-14(2,3)15(4,5)19-16;1-13(2)14(3,4)19-15(18-13)12(16)9-10-5-7-11(17)8-6-10;1-13(2)14(3,4)18-15(17-13)10-9-11-5-7-12(16)8-6-11;2-1-3;/h6-10H,1-5H3;5-9H,1-4H3;5-8H,1-4H3;1H2;1H4/b11-10-;12-9+;;;.

What are the key properties of 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?

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 has a molecular weight of 891.75 g/mol, XLogP of 12.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 157387767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).