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

C15H19BBrFO3 — CID 171114285

IUPAC4-bromo-2-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]phenol
SMILESCC(=C(F)B1OC(C)(C)C(C)(C)O1)c1cc(Br)ccc1O
InChIInChI=1S/C15H19BBrFO3/c1-9(11-8-10(17)6-7-12(11)19)13(18)16-20-14(2,3)15(4,5)21-16/h6-8,19H,1-5H3
InChIKeyQMAYUEYKMFNIGD-UHFFFAOYSA-N
MW357.03 g/mol
LogP4.49
Rot. Bonds2

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

4-bromo-2-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]phenol (PubChem CID 171114285) has the molecular formula C15H19BBrFO3 and a molecular weight of 357.03 g/mol. Its IUPAC name is 4-bromo-2-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]phenol.

Molecular Properties

Compound Name4-bromo-2-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]phenol
PubChem CID171114285
Molecular FormulaC15H19BBrFO3
Molecular Weight357.03 g/mol
Exact Mass356.06
IUPAC Name4-bromo-2-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]phenol
SMILESCC(=C(F)B1OC(C)(C)C(C)(C)O1)c1cc(Br)ccc1O
InChIInChI=1S/C15H19BBrFO3/c1-9(11-8-10(17)6-7-12(11)19)13(18)16-20-14(2,3)15(4,5)21-16/h6-8,19H,1-5H3
InChIKeyQMAYUEYKMFNIGD-UHFFFAOYSA-N
XLogP4.49
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.03
LogP ≤ 54.49
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-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]phenol
CID 171114579
2-[2-(5-bromo-2-fluorophenyl)-1-fluoro-4-propoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171112982
2-(1-fluoro-2-naphthalen-2-ylprop-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171113367
2-[2-(3-bromophenyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111268
4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-N-methylaniline
CID 171112272
3-(4-bromophenyl)-5-[3-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-1,2,4-oxadiazole
CID 171114003
5-bromo-2-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol
CID 170802379
2-[2-(4-bromophenyl)-1-fluoro-4-propan-2-yloxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171112845
4-[4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]phenyl]but-3-yn-1-ol
CID 171114141
1-[4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]phenyl]piperidine
CID 171111965
6-bromo-4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2,3-dihydro-1H-isoquinoline
CID 171112823
2-(2-benzyl-1-fluoro-3-phenylprop-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111964

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]phenol?
The IUPAC name of 4-bromo-2-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]phenol (CID 171114285) is 4-bromo-2-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]phenol.
What is the SMILES notation for 4-bromo-2-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]phenol?
The canonical SMILES for 4-bromo-2-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]phenol is CC(=C(F)B1OC(C)(C)C(C)(C)O1)c1cc(Br)ccc1O.
What is the InChIKey of 4-bromo-2-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]phenol?
The InChIKey is QMAYUEYKMFNIGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BBrFO3/c1-9(11-8-10(17)6-7-12(11)19)13(18)16-20-14(2,3)15(4,5)21-16/h6-8,19H,1-5H3.
What are the key properties of 4-bromo-2-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]phenol?
4-bromo-2-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]phenol has a molecular weight of 357.03 g/mol, XLogP of 4.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]phenol is sourced from PubChem (CID 171114285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).