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

C18H20BF2NO2 — CID 171110166

IUPAC6-fluoro-1-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-methylisoquinoline
SMILESCc1cc2cc(F)ccc2c(C=C(F)B2OC(C)(C)C(C)(C)O2)n1
InChIInChI=1S/C18H20BF2NO2/c1-11-8-12-9-13(20)6-7-14(12)15(22-11)10-16(21)19-23-17(2,3)18(4,5)24-19/h6-10H,1-5H3
InChIKeyZYEJWROLPOPRJE-UHFFFAOYSA-N
MW331.17 g/mol
LogP4.62
Rot. Bonds2

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

6-fluoro-1-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-methylisoquinoline (PubChem CID 171110166) has the molecular formula C18H20BF2NO2 and a molecular weight of 331.17 g/mol. Its IUPAC name is 6-fluoro-1-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-methylisoquinoline.

Molecular Properties

Compound Name6-fluoro-1-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-methylisoquinoline
PubChem CID171110166
Molecular FormulaC18H20BF2NO2
Molecular Weight331.17 g/mol
Exact Mass331.16
IUPAC Name6-fluoro-1-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-methylisoquinoline
SMILESCc1cc2cc(F)ccc2c(C=C(F)B2OC(C)(C)C(C)(C)O2)n1
InChIInChI=1S/C18H20BF2NO2/c1-11-8-12-9-13(20)6-7-14(12)15(22-11)10-16(21)19-23-17(2,3)18(4,5)24-19/h6-10H,1-5H3
InChIKeyZYEJWROLPOPRJE-UHFFFAOYSA-N
XLogP4.62
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.17
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2,5-difluorophenyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111290
2-[2-(2-chloro-4-fluorophenyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171109668
2-[1-fluoro-2-(3-methylphenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111261
4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine
CID 171109752
4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2,7-dimethoxy-1,8-naphthyridine
CID 171110213
2-(1-fluoro-2-naphthalen-2-ylethenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111326
2-[1-fluoro-2-[4-fluoro-3-(4-fluorophenyl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171110954
1-(2-chloro-5-fluorophenyl)-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole
CID 171110789
2-[1-fluoro-2-[4-(4-methylphenyl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111920
2-[1-fluoro-2-[5-(4-fluorophenyl)furan-2-yl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171109706
6-fluoro-3-methylisoquinolin-1-amine
CID 115014668
2-[2-[2-(2-cyclopropylethynyl)-5-fluorophenyl]-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111093

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-1-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-methylisoquinoline?
The IUPAC name of 6-fluoro-1-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-methylisoquinoline (CID 171110166) is 6-fluoro-1-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-methylisoquinoline.
What is the SMILES notation for 6-fluoro-1-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-methylisoquinoline?
The canonical SMILES for 6-fluoro-1-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-methylisoquinoline is Cc1cc2cc(F)ccc2c(C=C(F)B2OC(C)(C)C(C)(C)O2)n1.
What is the InChIKey of 6-fluoro-1-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-methylisoquinoline?
The InChIKey is ZYEJWROLPOPRJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BF2NO2/c1-11-8-12-9-13(20)6-7-14(12)15(22-11)10-16(21)19-23-17(2,3)18(4,5)24-19/h6-10H,1-5H3.
What are the key properties of 6-fluoro-1-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-methylisoquinoline?
6-fluoro-1-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-methylisoquinoline has a molecular weight of 331.17 g/mol, XLogP of 4.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-1-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-methylisoquinoline is sourced from PubChem (CID 171110166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).