1-(bromomethyl)-4-methylbenzene;4,4,5,5-tetramethyl-2-[(4-methylphenyl)methyl]-1,3,2-dioxaborolane

C22H30BBrO2 — CID 158315130

IUPAC1-(bromomethyl)-4-methylbenzene;4,4,5,5-tetramethyl-2-[(4-methylphenyl)methyl]-1,3,2-dioxaborolane
SMILESCc1ccc(CB2OC(C)(C)C(C)(C)O2)cc1.Cc1ccc(CBr)cc1
InChIInChI=1S/C14H21BO2.C8H9Br/c1-11-6-8-12(9-7-11)10-15-16-13(2,3)14(4,5)17-15;1-7-2-4-8(6-9)5-3-7/h6-9H,10H2,1-5H3;2-5H,6H2,1H3
InChIKeyGOEDFJRCRJBOJE-UHFFFAOYSA-N
MW417.20 g/mol
LogP6.06
Rot. Bonds3

About 1-(bromomethyl)-4-methylbenzene;4,4,5,5-tetramethyl-2-[(4-methylphenyl)methyl]-1,3,2-dioxaborolane

1-(bromomethyl)-4-methylbenzene;4,4,5,5-tetramethyl-2-[(4-methylphenyl)methyl]-1,3,2-dioxaborolane (PubChem CID 158315130) has the molecular formula C22H30BBrO2 and a molecular weight of 417.20 g/mol. Its IUPAC name is 1-(bromomethyl)-4-methylbenzene;4,4,5,5-tetramethyl-2-[(4-methylphenyl)methyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name1-(bromomethyl)-4-methylbenzene;4,4,5,5-tetramethyl-2-[(4-methylphenyl)methyl]-1,3,2-dioxaborolane
PubChem CID158315130
Molecular FormulaC22H30BBrO2
Molecular Weight417.20 g/mol
Exact Mass416.15
IUPAC Name1-(bromomethyl)-4-methylbenzene;4,4,5,5-tetramethyl-2-[(4-methylphenyl)methyl]-1,3,2-dioxaborolane
SMILESCc1ccc(CB2OC(C)(C)C(C)(C)O2)cc1.Cc1ccc(CBr)cc1
InChIInChI=1S/C14H21BO2.C8H9Br/c1-11-6-8-12(9-7-11)10-15-16-13(2,3)14(4,5)17-15;1-7-2-4-8(6-9)5-3-7/h6-9H,10H2,1-5H3;2-5H,6H2,1H3
InChIKeyGOEDFJRCRJBOJE-UHFFFAOYSA-N
XLogP6.06
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.20
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-4-methylbenzene;4,4,5,5-tetramethyl-2-[(4-methylphenyl)methyl]-1,3,2-dioxaborolane?
The IUPAC name of 1-(bromomethyl)-4-methylbenzene;4,4,5,5-tetramethyl-2-[(4-methylphenyl)methyl]-1,3,2-dioxaborolane (CID 158315130) is 1-(bromomethyl)-4-methylbenzene;4,4,5,5-tetramethyl-2-[(4-methylphenyl)methyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 1-(bromomethyl)-4-methylbenzene;4,4,5,5-tetramethyl-2-[(4-methylphenyl)methyl]-1,3,2-dioxaborolane?
The canonical SMILES for 1-(bromomethyl)-4-methylbenzene;4,4,5,5-tetramethyl-2-[(4-methylphenyl)methyl]-1,3,2-dioxaborolane is Cc1ccc(CB2OC(C)(C)C(C)(C)O2)cc1.Cc1ccc(CBr)cc1.
What is the InChIKey of 1-(bromomethyl)-4-methylbenzene;4,4,5,5-tetramethyl-2-[(4-methylphenyl)methyl]-1,3,2-dioxaborolane?
The InChIKey is GOEDFJRCRJBOJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BO2.C8H9Br/c1-11-6-8-12(9-7-11)10-15-16-13(2,3)14(4,5)17-15;1-7-2-4-8(6-9)5-3-7/h6-9H,10H2,1-5H3;2-5H,6H2,1H3.
What are the key properties of 1-(bromomethyl)-4-methylbenzene;4,4,5,5-tetramethyl-2-[(4-methylphenyl)methyl]-1,3,2-dioxaborolane?
1-(bromomethyl)-4-methylbenzene;4,4,5,5-tetramethyl-2-[(4-methylphenyl)methyl]-1,3,2-dioxaborolane has a molecular weight of 417.20 g/mol, XLogP of 6.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-4-methylbenzene;4,4,5,5-tetramethyl-2-[(4-methylphenyl)methyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 158315130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).