2-(6-bromo-2-fluoro-3-propan-2-yloxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C15H21BBrFO3 — CID 164890922

IUPAC2-(6-bromo-2-fluoro-3-propan-2-yloxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC(C)Oc1ccc(Br)c(B2OC(C)(C)C(C)(C)O2)c1F
InChIInChI=1S/C15H21BBrFO3/c1-9(2)19-11-8-7-10(17)12(13(11)18)16-20-14(3,4)15(5,6)21-16/h7-9H,1-6H3
InChIKeyJWWNDGUMEMYFDK-UHFFFAOYSA-N
MW359.04 g/mol
LogP3.67
Rot. Bonds3

About 2-(6-bromo-2-fluoro-3-propan-2-yloxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(6-bromo-2-fluoro-3-propan-2-yloxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 164890922) has the molecular formula C15H21BBrFO3 and a molecular weight of 359.04 g/mol. Its IUPAC name is 2-(6-bromo-2-fluoro-3-propan-2-yloxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(6-bromo-2-fluoro-3-propan-2-yloxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID164890922
Molecular FormulaC15H21BBrFO3
Molecular Weight359.04 g/mol
Exact Mass358.08
IUPAC Name2-(6-bromo-2-fluoro-3-propan-2-yloxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC(C)Oc1ccc(Br)c(B2OC(C)(C)C(C)(C)O2)c1F
InChIInChI=1S/C15H21BBrFO3/c1-9(2)19-11-8-7-10(17)12(13(11)18)16-20-14(3,4)15(5,6)21-16/h7-9H,1-6H3
InChIKeyJWWNDGUMEMYFDK-UHFFFAOYSA-N
XLogP3.67
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.04
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(6-bromo-3-ethoxy-2-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164512724
1-bromo-2,3-difluoro-4-propan-2-yloxybenzene
CID 125116613
1-bromo-2-chloro-3-fluoro-4-propan-2-yloxybenzene
CID 164894461
6-bromo-2-fluoro-3-propan-2-yloxyphenol
CID 146035495
4,4,5,5-tetramethyl-2-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane
CID 58494057
2-(3-bromo-2,6-dimethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 138987118
2-(2,5-difluoro-4-propan-2-yloxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 137346774
4,4,5,5-tetramethyl-2-(3-phenyl-4-propan-2-yloxyphenyl)-1,3,2-dioxaborolane
CID 164896125
2-(3-bromo-2-ethoxy-6-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164891291
2-(2-fluoro-4-propan-2-yloxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 79661221
4,4,5,5-tetramethyl-2-(5-nitro-2-propan-2-yloxyphenyl)-1,3,2-dioxaborolane
CID 149146743
2-(4-bromo-3-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 66915525

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-2-fluoro-3-propan-2-yloxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(6-bromo-2-fluoro-3-propan-2-yloxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 164890922) is 2-(6-bromo-2-fluoro-3-propan-2-yloxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(6-bromo-2-fluoro-3-propan-2-yloxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(6-bromo-2-fluoro-3-propan-2-yloxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC(C)Oc1ccc(Br)c(B2OC(C)(C)C(C)(C)O2)c1F.
What is the InChIKey of 2-(6-bromo-2-fluoro-3-propan-2-yloxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is JWWNDGUMEMYFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BBrFO3/c1-9(2)19-11-8-7-10(17)12(13(11)18)16-20-14(3,4)15(5,6)21-16/h7-9H,1-6H3.
What are the key properties of 2-(6-bromo-2-fluoro-3-propan-2-yloxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(6-bromo-2-fluoro-3-propan-2-yloxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 359.04 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-2-fluoro-3-propan-2-yloxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 164890922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).