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

C20H21BF2N2O2 — CID 171111051

IUPAC1-[3-[2-fluoro-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]prop-2-ynyl]imidazole
SMILESCC1(C)OB(C(F)=Cc2ccc(F)c(C#CCn3ccnc3)c2)OC1(C)C
InChIInChI=1S/C20H21BF2N2O2/c1-19(2)20(3,4)27-21(26-19)18(23)13-15-7-8-17(22)16(12-15)6-5-10-25-11-9-24-14-25/h7-9,11-14H,10H2,1-4H3
InChIKeyALAKNHQPAQKOHF-UHFFFAOYSA-N
MW370.21 g/mol
LogP4.02
Rot. Bonds3

About 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

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 (PubChem CID 171111051) has the molecular formula C20H21BF2N2O2 and a molecular weight of 370.21 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[3-[2-fluoro-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]prop-2-ynyl]imidazole
PubChem CID171111051
Molecular FormulaC20H21BF2N2O2
Molecular Weight370.21 g/mol
Exact Mass370.17
IUPAC Name1-[3-[2-fluoro-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]prop-2-ynyl]imidazole
SMILESCC1(C)OB(C(F)=Cc2ccc(F)c(C#CCn3ccnc3)c2)OC1(C)C
InChIInChI=1S/C20H21BF2N2O2/c1-19(2)20(3,4)27-21(26-19)18(23)13-15-7-8-17(22)16(12-15)6-5-10-25-11-9-24-14-25/h7-9,11-14H,10H2,1-4H3
InChIKeyALAKNHQPAQKOHF-UHFFFAOYSA-N
XLogP4.02
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.21
LogP ≤ 54.02
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

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
4-[2-fluoro-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]pyridine
CID 171110952
1-[3-[4-fluoro-2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]prop-2-ynyl]pyrazole
CID 171111038
4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine
CID 171109752
2-[1-fluoro-2-[4-fluoro-3-(4-methylphenyl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171110953
2-[1-fluoro-2-[4-fluoro-3-(4-fluorophenyl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171110954
2-[2-(3-bromophenyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111268
2-[2-(2,5-difluorophenyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111290
2-[1-fluoro-2-[4-(4-methylphenyl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111920
2-[1-fluoro-2-[2,3,4-trifluoro-6-(trifluoromethyl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111180
2-[1-fluoro-2-[2-fluoro-5-(2-phenylethynyl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171110990
3-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenoxy]pyridine
CID 171109786

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)OB(C(F)=Cc2ccc(F)c(C#CCn3ccnc3)c2)OC1(C)C.
What is the InChIKey of 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?
The InChIKey is ALAKNHQPAQKOHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BF2N2O2/c1-19(2)20(3,4)27-21(26-19)18(23)13-15-7-8-17(22)16(12-15)6-5-10-25-11-9-24-14-25/h7-9,11-14H,10H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 370.21 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171111051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).