4-bromo-2-fluoro-6-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenol

C14H17BBrFO3 — CID 175521175

IUPAC4-bromo-2-fluoro-6-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenol
SMILESCC1(C)OB(C=Cc2cc(Br)cc(F)c2O)OC1(C)C
InChIInChI=1S/C14H17BBrFO3/c1-13(2)14(3,4)20-15(19-13)6-5-9-7-10(16)8-11(17)12(9)18/h5-8,18H,1-4H3
InChIKeyKMBOJIZORSWQHX-UHFFFAOYSA-N
MW343.00 g/mol
LogP3.94
Rot. Bonds2

About 4-bromo-2-fluoro-6-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenol

4-bromo-2-fluoro-6-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenol (PubChem CID 175521175) has the molecular formula C14H17BBrFO3 and a molecular weight of 343.00 g/mol. Its IUPAC name is 4-bromo-2-fluoro-6-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenol.

Molecular Properties

Compound Name4-bromo-2-fluoro-6-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenol
PubChem CID175521175
Molecular FormulaC14H17BBrFO3
Molecular Weight343.00 g/mol
Exact Mass342.04
IUPAC Name4-bromo-2-fluoro-6-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenol
SMILESCC1(C)OB(C=Cc2cc(Br)cc(F)c2O)OC1(C)C
InChIInChI=1S/C14H17BBrFO3/c1-13(2)14(3,4)20-15(19-13)6-5-9-7-10(16)8-11(17)12(9)18/h5-8,18H,1-4H3
InChIKeyKMBOJIZORSWQHX-UHFFFAOYSA-N
XLogP3.94
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.00
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-bromo-2-fluoro-6-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-2-cyclopropyl-6-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenol
CID 170524064
5-bromo-3-chloro-2-hydroxybenzaldehyde;4-bromo-2-chloro-6-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenol;4,4,5,5-tetramethyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1,3,2-dioxaborolane
CID 165051145
4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzene-1,3-diol
CID 165468199
4-fluoro-2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridin-3-ol
CID 57416696
3-fluoro-2,6-dimethyl-4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine
CID 74888595
2-fluoro-6-methyl-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridin-3-amine
CID 74789526
6-methyl-4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridin-3-ol
CID 57416620
5-fluoro-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyridine-2-thione
CID 74789057
2-chloro-4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridin-3-ol
CID 74788982
2-[(E)-2-(2-chloro-4-methylphenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164643894
ethyl 3-(5-bromo-3-fluoro-2-hydroxyphenyl)prop-2-enoate
CID 169481245
2,5-dimethyl-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyrrole
CID 165468769

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-fluoro-6-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenol?
The IUPAC name of 4-bromo-2-fluoro-6-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenol (CID 175521175) is 4-bromo-2-fluoro-6-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenol.
What is the SMILES notation for 4-bromo-2-fluoro-6-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenol?
The canonical SMILES for 4-bromo-2-fluoro-6-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenol is CC1(C)OB(C=Cc2cc(Br)cc(F)c2O)OC1(C)C.
What is the InChIKey of 4-bromo-2-fluoro-6-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenol?
The InChIKey is KMBOJIZORSWQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BBrFO3/c1-13(2)14(3,4)20-15(19-13)6-5-9-7-10(16)8-11(17)12(9)18/h5-8,18H,1-4H3.
What are the key properties of 4-bromo-2-fluoro-6-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenol?
4-bromo-2-fluoro-6-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenol has a molecular weight of 343.00 g/mol, XLogP of 3.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-fluoro-6-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenol is sourced from PubChem (CID 175521175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).