2-bromo-3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol

C12H15BBrFO3 — CID 162785377

IUPAC2-bromo-3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
SMILESCC1(C)OB(c2cc(O)c(Br)c(F)c2)OC1(C)C
InChIInChI=1S/C12H15BBrFO3/c1-11(2)12(3,4)18-13(17-11)7-5-8(15)10(14)9(16)6-7/h5-6,16H,1-4H3
InChIKeyGBHQVTWOZKCFGK-UHFFFAOYSA-N
MW316.96 g/mol
LogP2.59
Rot. Bonds1

About 2-bromo-3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol

2-bromo-3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol (PubChem CID 162785377) has the molecular formula C12H15BBrFO3 and a molecular weight of 316.96 g/mol. Its IUPAC name is 2-bromo-3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol.

Molecular Properties

Compound Name2-bromo-3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
PubChem CID162785377
Molecular FormulaC12H15BBrFO3
Molecular Weight316.96 g/mol
Exact Mass316.03
IUPAC Name2-bromo-3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
SMILESCC1(C)OB(c2cc(O)c(Br)c(F)c2)OC1(C)C
InChIInChI=1S/C12H15BBrFO3/c1-11(2)12(3,4)18-13(17-11)7-5-8(15)10(14)9(16)6-7/h5-6,16H,1-4H3
InChIKeyGBHQVTWOZKCFGK-UHFFFAOYSA-N
XLogP2.59
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.96
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3,5-difluoro-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 131676913
2-[3-bromo-5-fluoro-4-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 172645227
4-bromo-2,6-difluorobenzonitrile;2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 68961005
2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 58504590
3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol;ethane
CID 143678827
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
2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
CID 2734649
2-(4-fluoro-3,5-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 56973158
2-chloro-3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
CID 131743502
3-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoic acid
CID 175399829
2-(3,5-difluoro-4-isocyanatophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 169355488
3-fluoro-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 59535310

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol?
The IUPAC name of 2-bromo-3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol (CID 162785377) is 2-bromo-3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol.
What is the SMILES notation for 2-bromo-3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol?
The canonical SMILES for 2-bromo-3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol is CC1(C)OB(c2cc(O)c(Br)c(F)c2)OC1(C)C.
What is the InChIKey of 2-bromo-3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol?
The InChIKey is GBHQVTWOZKCFGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BBrFO3/c1-11(2)12(3,4)18-13(17-11)7-5-8(15)10(14)9(16)6-7/h5-6,16H,1-4H3.
What are the key properties of 2-bromo-3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol?
2-bromo-3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol has a molecular weight of 316.96 g/mol, XLogP of 2.59, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol is sourced from PubChem (CID 162785377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).