2-[2-(3-bromophenyl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C14H20BBrO2 — CID 122371474

IUPAC2-[2-(3-bromophenyl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(CCc2cccc(Br)c2)OC1(C)C
InChIInChI=1S/C14H20BBrO2/c1-13(2)14(3,4)18-15(17-13)9-8-11-6-5-7-12(16)10-11/h5-7,10H,8-9H2,1-4H3
InChIKeyZHHDHHSRGBAYHH-UHFFFAOYSA-N
MW311.03 g/mol
LogP4.08
Rot. Bonds3

About 2-[2-(3-bromophenyl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[2-(3-bromophenyl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 122371474) has the molecular formula C14H20BBrO2 and a molecular weight of 311.03 g/mol. Its IUPAC name is 2-[2-(3-bromophenyl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[2-(3-bromophenyl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID122371474
Molecular FormulaC14H20BBrO2
Molecular Weight311.03 g/mol
Exact Mass310.07
IUPAC Name2-[2-(3-bromophenyl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(CCc2cccc(Br)c2)OC1(C)C
InChIInChI=1S/C14H20BBrO2/c1-13(2)14(3,4)18-15(17-13)9-8-11-6-5-7-12(16)10-11/h5-7,10H,8-9H2,1-4H3
InChIKeyZHHDHHSRGBAYHH-UHFFFAOYSA-N
XLogP4.08
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.03
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-bromophenyl)ethanol
CID 2734090
1-bromo-3-(3,3-dimethylbutyl)benzene
CID 58974913
1-bromo-3-ethylbenzene;ethane
CID 143778556
1-bromo-3-ethylbenzene;methane
CID 158533972
1-bromo-3-(6-phenylhexyl)benzene
CID 145197049
(2S)-4-(3-bromophenyl)butan-2-amine
CID 93264333
1-bromo-3-(3-fluorobutyl)benzene
CID 84694256
5,5-bis[(3-bromophenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 3947567
(3-bromophenyl)methylimino-methyliminoazanium
CID 58468229
1-[2-(3-bromophenyl)ethyl]cyclopropan-1-ol
CID 84702390
N-[2-(3-bromophenyl)ethyl]hydroxylamine
CID 105469369
2-(3-bromophenyl)ethoxy-tert-butyl-dimethylsilane
CID 11515183

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromophenyl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[2-(3-bromophenyl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 122371474) is 2-[2-(3-bromophenyl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[2-(3-bromophenyl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[2-(3-bromophenyl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(CCc2cccc(Br)c2)OC1(C)C.
What is the InChIKey of 2-[2-(3-bromophenyl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is ZHHDHHSRGBAYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BBrO2/c1-13(2)14(3,4)18-15(17-13)9-8-11-6-5-7-12(16)10-11/h5-7,10H,8-9H2,1-4H3.
What are the key properties of 2-[2-(3-bromophenyl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[2-(3-bromophenyl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 311.03 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-bromophenyl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 122371474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).