2-[5-(4-bromophenoxy)-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C18H19BBrFO3 — CID 164893640

IUPAC2-[5-(4-bromophenoxy)-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cc(Oc3ccc(Br)cc3)ccc2F)OC1(C)C
InChIInChI=1S/C18H19BBrFO3/c1-17(2)18(3,4)24-19(23-17)15-11-14(9-10-16(15)21)22-13-7-5-12(20)6-8-13/h5-11H,1-4H3
InChIKeyPKCZJHQMVGILKC-UHFFFAOYSA-N
MW393.06 g/mol
LogP4.68
Rot. Bonds3

About 2-[5-(4-bromophenoxy)-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[5-(4-bromophenoxy)-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 164893640) has the molecular formula C18H19BBrFO3 and a molecular weight of 393.06 g/mol. Its IUPAC name is 2-[5-(4-bromophenoxy)-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[5-(4-bromophenoxy)-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID164893640
Molecular FormulaC18H19BBrFO3
Molecular Weight393.06 g/mol
Exact Mass392.06
IUPAC Name2-[5-(4-bromophenoxy)-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cc(Oc3ccc(Br)cc3)ccc2F)OC1(C)C
InChIInChI=1S/C18H19BBrFO3/c1-17(2)18(3,4)24-19(23-17)15-11-14(9-10-16(15)21)22-13-7-5-12(20)6-8-13/h5-11H,1-4H3
InChIKeyPKCZJHQMVGILKC-UHFFFAOYSA-N
XLogP4.68
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.06
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-bromophenoxy)-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[5-(4-bromophenoxy)-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 164893640) is 2-[5-(4-bromophenoxy)-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[5-(4-bromophenoxy)-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[5-(4-bromophenoxy)-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(c2cc(Oc3ccc(Br)cc3)ccc2F)OC1(C)C.
What is the InChIKey of 2-[5-(4-bromophenoxy)-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is PKCZJHQMVGILKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BBrFO3/c1-17(2)18(3,4)24-19(23-17)15-11-14(9-10-16(15)21)22-13-7-5-12(20)6-8-13/h5-11H,1-4H3.
What are the key properties of 2-[5-(4-bromophenoxy)-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[5-(4-bromophenoxy)-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 393.06 g/mol, XLogP of 4.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-bromophenoxy)-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 164893640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).