2-[2-(2-bromo-5-fluorophenyl)-1-fluoro-4-prop-2-ynoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C19H22BBrF2O3 — CID 171113015

IUPAC2-[2-(2-bromo-5-fluorophenyl)-1-fluoro-4-prop-2-ynoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESC#CCOCCC(=C(F)B1OC(C)(C)C(C)(C)O1)c1cc(F)ccc1Br
InChIInChI=1S/C19H22BBrF2O3/c1-6-10-24-11-9-14(15-12-13(22)7-8-16(15)21)17(23)20-25-18(2,3)19(4,5)26-20/h1,7-8,12H,9-11H2,2-5H3
InChIKeyXPCYNYQNIYCXHF-UHFFFAOYSA-N
MW427.09 g/mol
LogP4.94
Rot. Bonds6

About 2-[2-(2-bromo-5-fluorophenyl)-1-fluoro-4-prop-2-ynoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[2-(2-bromo-5-fluorophenyl)-1-fluoro-4-prop-2-ynoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 171113015) has the molecular formula C19H22BBrF2O3 and a molecular weight of 427.09 g/mol. Its IUPAC name is 2-[2-(2-bromo-5-fluorophenyl)-1-fluoro-4-prop-2-ynoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[2-(2-bromo-5-fluorophenyl)-1-fluoro-4-prop-2-ynoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID171113015
Molecular FormulaC19H22BBrF2O3
Molecular Weight427.09 g/mol
Exact Mass426.08
IUPAC Name2-[2-(2-bromo-5-fluorophenyl)-1-fluoro-4-prop-2-ynoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESC#CCOCCC(=C(F)B1OC(C)(C)C(C)(C)O1)c1cc(F)ccc1Br
InChIInChI=1S/C19H22BBrF2O3/c1-6-10-24-11-9-14(15-12-13(22)7-8-16(15)21)17(23)20-25-18(2,3)19(4,5)26-20/h1,7-8,12H,9-11H2,2-5H3
InChIKeyXPCYNYQNIYCXHF-UHFFFAOYSA-N
XLogP4.94
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.09
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[2-(2-bromo-5-fluorophenyl)-1-fluoro-4-prop-2-ynoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane 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

2-[2-(2-chlorophenyl)-1-fluoro-4-prop-2-ynoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171112927
2-[2-(3,4-difluorophenyl)-1-fluoro-4-prop-2-ynoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171113177
2-[1-fluoro-2-(3-fluoro-2-methoxyphenyl)-4-prop-2-ynoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171113195
2-(1-fluoro-2-naphthalen-1-yl-4-prop-2-ynoxybut-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171113209
2-[4-ethoxy-1-fluoro-2-(5-fluoro-2-methoxyphenyl)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171113183
2-[1-fluoro-2-(5-methylfuran-2-yl)-4-prop-2-ynoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171113245
2-[1-fluoro-2-(furan-2-yl)-4-prop-2-ynoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171113236
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-(3-fluoro-2-methoxyphenyl)-4-prop-2-enoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171113194
2-[1-fluoro-2-(3-fluoro-4-methoxyphenyl)-4-propoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171113200
2-[2-(3-bromophenyl)-1-fluoro-4-[(2-methylpropan-2-yl)oxy]but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171113032
2-[2-(4-bromophenyl)-1-fluoro-4-propan-2-yloxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171112845

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-bromo-5-fluorophenyl)-1-fluoro-4-prop-2-ynoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[2-(2-bromo-5-fluorophenyl)-1-fluoro-4-prop-2-ynoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 171113015) is 2-[2-(2-bromo-5-fluorophenyl)-1-fluoro-4-prop-2-ynoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[2-(2-bromo-5-fluorophenyl)-1-fluoro-4-prop-2-ynoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[2-(2-bromo-5-fluorophenyl)-1-fluoro-4-prop-2-ynoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is C#CCOCCC(=C(F)B1OC(C)(C)C(C)(C)O1)c1cc(F)ccc1Br.
What is the InChIKey of 2-[2-(2-bromo-5-fluorophenyl)-1-fluoro-4-prop-2-ynoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is XPCYNYQNIYCXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BBrF2O3/c1-6-10-24-11-9-14(15-12-13(22)7-8-16(15)21)17(23)20-25-18(2,3)19(4,5)26-20/h1,7-8,12H,9-11H2,2-5H3.
What are the key properties of 2-[2-(2-bromo-5-fluorophenyl)-1-fluoro-4-prop-2-ynoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[2-(2-bromo-5-fluorophenyl)-1-fluoro-4-prop-2-ynoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 427.09 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-bromo-5-fluorophenyl)-1-fluoro-4-prop-2-ynoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 171113015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).