[1-(4-bromophenyl)cyclobutyl]methanol;[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl]methanol

C28H38BBrO4 — CID 158995634

IUPAC[1-(4-bromophenyl)cyclobutyl]methanol;[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl]methanol
SMILESCC1(C)OB(c2ccc(C3(CO)CCC3)cc2)OC1(C)C.OCC1(c2ccc(Br)cc2)CCC1
InChIInChI=1S/C17H25BO3.C11H13BrO/c1-15(2)16(3,4)21-18(20-15)14-8-6-13(7-9-14)17(12-19)10-5-11-17;12-10-4-2-9(3-5-10)11(8-13)6-1-7-11/h6-9,19H,5,10-12H2,1-4H3;2-5,13H,1,6-8H2
InChIKeyJQRZGJFLJCNCSR-UHFFFAOYSA-N
MW529.32 g/mol
LogP5.26
Rot. Bonds5

About [1-(4-bromophenyl)cyclobutyl]methanol;[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl]methanol

[1-(4-bromophenyl)cyclobutyl]methanol;[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl]methanol (PubChem CID 158995634) has the molecular formula C28H38BBrO4 and a molecular weight of 529.32 g/mol. Its IUPAC name is [1-(4-bromophenyl)cyclobutyl]methanol;[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl]methanol.

Molecular Properties

Compound Name[1-(4-bromophenyl)cyclobutyl]methanol;[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl]methanol
PubChem CID158995634
Molecular FormulaC28H38BBrO4
Molecular Weight529.32 g/mol
Exact Mass528.20
IUPAC Name[1-(4-bromophenyl)cyclobutyl]methanol;[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl]methanol
SMILESCC1(C)OB(c2ccc(C3(CO)CCC3)cc2)OC1(C)C.OCC1(c2ccc(Br)cc2)CCC1
InChIInChI=1S/C17H25BO3.C11H13BrO/c1-15(2)16(3,4)21-18(20-15)14-8-6-13(7-9-14)17(12-19)10-5-11-17;12-10-4-2-9(3-5-10)11(8-13)6-1-7-11/h6-9,19H,5,10-12H2,1-4H3;2-5,13H,1,6-8H2
InChIKeyJQRZGJFLJCNCSR-UHFFFAOYSA-N
XLogP5.26
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.32
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopentane-1-carboxylic acid
CID 75486688
2-[4-(4-bromophenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 138987170
2-[4-[4,4-diphenyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 89459060
2-[4-[1,4-diphenyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 89459058
1-(4-bromophenyl)-4-ethylpiperazine;1-ethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine
CID 160638542
4-[4-(4-aminophenyl)phenyl]aniline;1,4-dibromobenzene;sulfane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 161154538
1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropane-1-carboxamide
CID 68742134
1-bromo-4-phenylbenzene;methane;4,4,5,5-tetramethyl-2-(4-phenylphenyl)-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;iodide
CID 158116304
1-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-2-methylbutan-1-ol;methane;2-methyl-1-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]phenyl]butan-1-ol
CID 159355001
1-ethoxy-2-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxetan-3-yl]ethanol
CID 123270706
[1-[4-(dimethylamino)phenyl]cyclobutyl]methanol
CID 83687412
1-[1-(4-bromophenyl)cyclobutyl]-N,N-dimethylmethanamine
CID 115049926

Frequently Asked Questions

What is the IUPAC name of [1-(4-bromophenyl)cyclobutyl]methanol;[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl]methanol?
The IUPAC name of [1-(4-bromophenyl)cyclobutyl]methanol;[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl]methanol (CID 158995634) is [1-(4-bromophenyl)cyclobutyl]methanol;[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl]methanol.
What is the SMILES notation for [1-(4-bromophenyl)cyclobutyl]methanol;[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl]methanol?
The canonical SMILES for [1-(4-bromophenyl)cyclobutyl]methanol;[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl]methanol is CC1(C)OB(c2ccc(C3(CO)CCC3)cc2)OC1(C)C.OCC1(c2ccc(Br)cc2)CCC1.
What is the InChIKey of [1-(4-bromophenyl)cyclobutyl]methanol;[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl]methanol?
The InChIKey is JQRZGJFLJCNCSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BO3.C11H13BrO/c1-15(2)16(3,4)21-18(20-15)14-8-6-13(7-9-14)17(12-19)10-5-11-17;12-10-4-2-9(3-5-10)11(8-13)6-1-7-11/h6-9,19H,5,10-12H2,1-4H3;2-5,13H,1,6-8H2.
What are the key properties of [1-(4-bromophenyl)cyclobutyl]methanol;[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl]methanol?
[1-(4-bromophenyl)cyclobutyl]methanol;[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl]methanol has a molecular weight of 529.32 g/mol, XLogP of 5.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-bromophenyl)cyclobutyl]methanol;[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl]methanol is sourced from PubChem (CID 158995634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).