1-[3-[4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]phenyl]prop-2-ynyl]imidazole

C21H24BFN2O2 — CID 171114137

IUPAC1-[3-[4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]phenyl]prop-2-ynyl]imidazole
SMILESCC(=C(F)B1OC(C)(C)C(C)(C)O1)c1ccc(C#CCn2ccnc2)cc1
InChIInChI=1S/C21H24BFN2O2/c1-16(19(23)22-26-20(2,3)21(4,5)27-22)18-10-8-17(9-11-18)7-6-13-25-14-12-24-15-25/h8-12,14-15H,13H2,1-5H3
InChIKeyBIDWTGZCXABJHT-UHFFFAOYSA-N
MW366.25 g/mol
LogP4.27
Rot. Bonds3

About 1-[3-[4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]phenyl]prop-2-ynyl]imidazole

1-[3-[4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]phenyl]prop-2-ynyl]imidazole (PubChem CID 171114137) has the molecular formula C21H24BFN2O2 and a molecular weight of 366.25 g/mol. Its IUPAC name is 1-[3-[4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]phenyl]prop-2-ynyl]imidazole.

Molecular Properties

Compound Name1-[3-[4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]phenyl]prop-2-ynyl]imidazole
PubChem CID171114137
Molecular FormulaC21H24BFN2O2
Molecular Weight366.25 g/mol
Exact Mass366.19
IUPAC Name1-[3-[4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]phenyl]prop-2-ynyl]imidazole
SMILESCC(=C(F)B1OC(C)(C)C(C)(C)O1)c1ccc(C#CCn2ccnc2)cc1
InChIInChI=1S/C21H24BFN2O2/c1-16(19(23)22-26-20(2,3)21(4,5)27-22)18-10-8-17(9-11-18)7-6-13-25-14-12-24-15-25/h8-12,14-15H,13H2,1-5H3
InChIKeyBIDWTGZCXABJHT-UHFFFAOYSA-N
XLogP4.27
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.25
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-(3-imidazol-1-ylprop-1-ynyl)phenyl]ethanone
CID 122242368
1-[3-[2-fluoro-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]prop-2-ynyl]imidazole
CID 171111051
4-(3-imidazol-1-ylprop-1-ynyl)aniline
CID 122242372
2-[2-[3-(2-cyclopropylethynyl)phenyl]-1-fluoroprop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171114151
2-(3-imidazol-1-ylprop-1-ynyl)-4-methylpyrimidine
CID 122242292
4-(3-aminoprop-1-ynyl)-N-(3-imidazol-1-ylpropyl)benzamide
CID 60821775
2-[4-[3,3-bis[4-(3-imidazol-1-ylprop-1-ynyl)phenyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid
CID 11671599
1-cyclobutyl-4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]pyrazole
CID 171113774
2-(3-imidazol-1-ylprop-1-ynyl)-4-methoxypyrimidine
CID 122242291
1-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]imidazole
CID 71755791
6-(3-imidazol-1-ylprop-1-ynyl)pyridine-3-carbaldehyde
CID 122242285

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]phenyl]prop-2-ynyl]imidazole?
The IUPAC name of 1-[3-[4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]phenyl]prop-2-ynyl]imidazole (CID 171114137) is 1-[3-[4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]phenyl]prop-2-ynyl]imidazole.
What is the SMILES notation for 1-[3-[4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]phenyl]prop-2-ynyl]imidazole?
The canonical SMILES for 1-[3-[4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]phenyl]prop-2-ynyl]imidazole is CC(=C(F)B1OC(C)(C)C(C)(C)O1)c1ccc(C#CCn2ccnc2)cc1.
What is the InChIKey of 1-[3-[4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]phenyl]prop-2-ynyl]imidazole?
The InChIKey is BIDWTGZCXABJHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BFN2O2/c1-16(19(23)22-26-20(2,3)21(4,5)27-22)18-10-8-17(9-11-18)7-6-13-25-14-12-24-15-25/h8-12,14-15H,13H2,1-5H3.
What are the key properties of 1-[3-[4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]phenyl]prop-2-ynyl]imidazole?
1-[3-[4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]phenyl]prop-2-ynyl]imidazole has a molecular weight of 366.25 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]phenyl]prop-2-ynyl]imidazole is sourced from PubChem (CID 171114137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).