2-(2-bromo-4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C12H15BBrFO2 — CID 131590787

IUPAC2-(2-bromo-4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(F)cc2Br)OC1(C)C
InChIInChI=1S/C12H15BBrFO2/c1-11(2)12(3,4)17-13(16-11)9-6-5-8(15)7-10(9)14/h5-7H,1-4H3
InChIKeyKEDMXIHAXBLVJU-UHFFFAOYSA-N
MW300.96 g/mol
LogP2.89
Rot. Bonds1

About 2-(2-bromo-4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(2-bromo-4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 131590787) has the molecular formula C12H15BBrFO2 and a molecular weight of 300.96 g/mol. Its IUPAC name is 2-(2-bromo-4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(2-bromo-4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID131590787
Molecular FormulaC12H15BBrFO2
Molecular Weight300.96 g/mol
Exact Mass300.03
IUPAC Name2-(2-bromo-4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(F)cc2Br)OC1(C)C
InChIInChI=1S/C12H15BBrFO2/c1-11(2)12(3,4)17-13(16-11)9-6-5-8(15)7-10(9)14/h5-7H,1-4H3
InChIKeyKEDMXIHAXBLVJU-UHFFFAOYSA-N
XLogP2.89
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.96
LogP ≤ 52.89
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-(2-bromo-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 102128663
2-(2-bromo-4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 135057850
[5-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine
CID 56776827
2-[2-bromo-5-(difluoromethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 119024395
2-[5-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic acid
CID 75486926
2-(3-bromonaphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 130141589
2-[4-fluoro-2-(1,1,1-trifluoropropan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 165431042
4,4,5,5-tetramethyl-2-[2,3,4-trifluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane
CID 56973103
7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
CID 123938422
2-(2,4-dibromo-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 71258040
2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140723688
2-(2,4-difluorophenyl)-1,3,2-dioxaborolane-4,4,5,5-tetrol
CID 163481126

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(2-bromo-4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 131590787) is 2-(2-bromo-4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(2-bromo-4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(2-bromo-4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(c2ccc(F)cc2Br)OC1(C)C.
What is the InChIKey of 2-(2-bromo-4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is KEDMXIHAXBLVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BBrFO2/c1-11(2)12(3,4)17-13(16-11)9-6-5-8(15)7-10(9)14/h5-7H,1-4H3.
What are the key properties of 2-(2-bromo-4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(2-bromo-4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 300.96 g/mol, XLogP of 2.89, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 131590787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).