2-[3-bromo-5-(butoxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C17H26BBrO3 — CID 102597891

IUPAC2-[3-bromo-5-(butoxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCCCOCc1cc(Br)cc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C17H26BBrO3/c1-6-7-8-20-12-13-9-14(11-15(19)10-13)18-21-16(2,3)17(4,5)22-18/h9-11H,6-8,12H2,1-5H3
InChIKeyZOMFMAUUGVIBEM-UHFFFAOYSA-N
MW369.11 g/mol
LogP4.07
Rot. Bonds6

About 2-[3-bromo-5-(butoxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[3-bromo-5-(butoxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 102597891) has the molecular formula C17H26BBrO3 and a molecular weight of 369.11 g/mol. Its IUPAC name is 2-[3-bromo-5-(butoxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[3-bromo-5-(butoxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID102597891
Molecular FormulaC17H26BBrO3
Molecular Weight369.11 g/mol
Exact Mass368.12
IUPAC Name2-[3-bromo-5-(butoxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCCCOCc1cc(Br)cc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C17H26BBrO3/c1-6-7-8-20-12-13-9-14(11-15(19)10-13)18-21-16(2,3)17(4,5)22-18/h9-11H,6-8,12H2,1-5H3
InChIKeyZOMFMAUUGVIBEM-UHFFFAOYSA-N
XLogP4.07
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.11
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-5-[3-(hexoxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine
CID 10624330
[4-[3-(hexoxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-trimethylsilane
CID 11476848
3-bromo-5-(2-butoxyethoxymethyl)aniline
CID 103350307
1-bromo-3-fluoro-5-(octoxymethyl)benzene
CID 79702505
1-bromo-3-fluoro-5-(heptoxymethyl)benzene
CID 79701684
3-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 90104338
3-bromo-5-(butoxymethyl)pyridine
CID 104809821
3-[6-[(4-bromophenyl)methoxy]hexoxymethyl]-3-ethyloxetane;N-(4-butylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline;1,3-dibromo-5-(3,5-dibromophenyl)benzene
CID 161222656
3-butoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
CID 75486531
2-[3-chloro-5-(2,2,2-trifluoroethoxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 71287756
4,4,5,5-tetramethyl-2-(4-octoxyphenyl)-1,3,2-dioxaborolane
CID 130161708
2-[4-(ethoxymethyl)-2,6-difluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 90043190

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-5-(butoxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[3-bromo-5-(butoxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 102597891) is 2-[3-bromo-5-(butoxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[3-bromo-5-(butoxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[3-bromo-5-(butoxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CCCCOCc1cc(Br)cc(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of 2-[3-bromo-5-(butoxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is ZOMFMAUUGVIBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BBrO3/c1-6-7-8-20-12-13-9-14(11-15(19)10-13)18-21-16(2,3)17(4,5)22-18/h9-11H,6-8,12H2,1-5H3.
What are the key properties of 2-[3-bromo-5-(butoxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[3-bromo-5-(butoxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 369.11 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-5-(butoxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 102597891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).