(5-bromo-2-fluoro-3-propan-2-yloxyphenyl)boronic acid

C9H11BBrFO3 — CID 162421204

IUPAC(5-bromo-2-fluoro-3-propan-2-yloxyphenyl)boronic acid
SMILESCC(C)Oc1cc(Br)cc(B(O)O)c1F
InChIInChI=1S/C9H11BBrFO3/c1-5(2)15-8-4-6(11)3-7(9(8)12)10(13)14/h3-5,13-14H,1-2H3
InChIKeyOPNXKELOIAHPMG-UHFFFAOYSA-N
MW276.90 g/mol
LogP1.06
Rot. Bonds3

About (5-bromo-2-fluoro-3-propan-2-yloxyphenyl)boronic acid

(5-bromo-2-fluoro-3-propan-2-yloxyphenyl)boronic acid (PubChem CID 162421204) has the molecular formula C9H11BBrFO3 and a molecular weight of 276.90 g/mol. Its IUPAC name is (5-bromo-2-fluoro-3-propan-2-yloxyphenyl)boronic acid.

Molecular Properties

Compound Name(5-bromo-2-fluoro-3-propan-2-yloxyphenyl)boronic acid
PubChem CID162421204
Molecular FormulaC9H11BBrFO3
Molecular Weight276.90 g/mol
Exact Mass276.00
IUPAC Name(5-bromo-2-fluoro-3-propan-2-yloxyphenyl)boronic acid
SMILESCC(C)Oc1cc(Br)cc(B(O)O)c1F
InChIInChI=1S/C9H11BBrFO3/c1-5(2)15-8-4-6(11)3-7(9(8)12)10(13)14/h3-5,13-14H,1-2H3
InChIKeyOPNXKELOIAHPMG-UHFFFAOYSA-N
XLogP1.06
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.90
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-fluoro-5-formyl-3-propan-2-yloxyphenyl)boronic acid
CID 171367851
(2-fluoro-3-propan-2-yloxyphenyl)boronic acid
CID 46738972
[3-(difluoromethoxy)-2,5-difluorophenyl]boronic acid
CID 171030320
3-borono-5-bromo-2-fluorobenzoic acid
CID 44558193
(6-bromo-2-fluoro-3-propan-2-yloxyphenyl)boronic acid;fluoroiminotungsten
CID 158808091
2-fluoro-5-methyl-3-propan-2-yloxybenzoic acid
CID 164893503
(3-borono-4-propan-2-yloxyphenyl)boronic acid
CID 5162251
(2-ethoxy-3-fluoro-4-propan-2-yloxyphenyl)boronic acid
CID 164896190
6-bromo-2-fluoro-3-propan-2-yloxyphenol
CID 146035495
1-bromo-2,3-difluoro-4-propan-2-yloxybenzene
CID 125116613
1,3-dibromo-5-propan-2-yloxybenzene
CID 50998234
1-(azepan-1-yl)-2-(5-bromo-2,3-difluorophenoxy)propan-1-one
CID 107098795

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-fluoro-3-propan-2-yloxyphenyl)boronic acid?
The IUPAC name of (5-bromo-2-fluoro-3-propan-2-yloxyphenyl)boronic acid (CID 162421204) is (5-bromo-2-fluoro-3-propan-2-yloxyphenyl)boronic acid.
What is the SMILES notation for (5-bromo-2-fluoro-3-propan-2-yloxyphenyl)boronic acid?
The canonical SMILES for (5-bromo-2-fluoro-3-propan-2-yloxyphenyl)boronic acid is CC(C)Oc1cc(Br)cc(B(O)O)c1F.
What is the InChIKey of (5-bromo-2-fluoro-3-propan-2-yloxyphenyl)boronic acid?
The InChIKey is OPNXKELOIAHPMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BBrFO3/c1-5(2)15-8-4-6(11)3-7(9(8)12)10(13)14/h3-5,13-14H,1-2H3.
What are the key properties of (5-bromo-2-fluoro-3-propan-2-yloxyphenyl)boronic acid?
(5-bromo-2-fluoro-3-propan-2-yloxyphenyl)boronic acid has a molecular weight of 276.90 g/mol, XLogP of 1.06, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-fluoro-3-propan-2-yloxyphenyl)boronic acid is sourced from PubChem (CID 162421204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).