2-(2-fluoro-4-octoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C20H32BFO3 — CID 158403225

IUPAC2-(2-fluoro-4-octoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCCCCCCCOc1ccc(B2OC(C)(C)C(C)(C)O2)c(F)c1
InChIInChI=1S/C20H32BFO3/c1-6-7-8-9-10-11-14-23-16-12-13-17(18(22)15-16)21-24-19(2,3)20(4,5)25-21/h12-13,15H,6-11,14H2,1-5H3
InChIKeyGYIZANGABLYTBX-UHFFFAOYSA-N
MW350.28 g/mol
LogP4.86
Rot. Bonds9

About 2-(2-fluoro-4-octoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(2-fluoro-4-octoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 158403225) has the molecular formula C20H32BFO3 and a molecular weight of 350.28 g/mol. Its IUPAC name is 2-(2-fluoro-4-octoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(2-fluoro-4-octoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID158403225
Molecular FormulaC20H32BFO3
Molecular Weight350.28 g/mol
Exact Mass350.24
IUPAC Name2-(2-fluoro-4-octoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCCCCCCCOc1ccc(B2OC(C)(C)C(C)(C)O2)c(F)c1
InChIInChI=1S/C20H32BFO3/c1-6-7-8-9-10-11-14-23-16-12-13-17(18(22)15-16)21-24-19(2,3)20(4,5)25-21/h12-13,15H,6-11,14H2,1-5H3
InChIKeyGYIZANGABLYTBX-UHFFFAOYSA-N
XLogP4.86
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.28
LogP ≤ 54.86
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'}

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Related Compounds

2-(4-but-3-enoxy-2-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 79662763
4,4,5,5-tetramethyl-2-(4-octoxyphenyl)-1,3,2-dioxaborolane
CID 130161708
2-[1,5-dihexoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 58789473
2-[1,5-dioctoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 102216227
2-[2,5-didodecoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 69080329
2-fluoro-4-hexoxy-1-methylbenzene
CID 58718900
2-[2-fluoro-4-(thiophen-2-ylmethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 58343823
2-(2-fluoro-4-propan-2-yloxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 79661221
2-[2-fluoro-4-(oxetan-3-yloxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 90043426
1-bromo-2-fluoro-4-tetradecoxybenzene
CID 23354727
2-[2-fluoro-4-[2-(pentoxymethyl)phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 157232705
ethane;2-[2-fluoro-4-(trifluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 142362387

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-4-octoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(2-fluoro-4-octoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 158403225) is 2-(2-fluoro-4-octoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(2-fluoro-4-octoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(2-fluoro-4-octoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CCCCCCCCOc1ccc(B2OC(C)(C)C(C)(C)O2)c(F)c1.
What is the InChIKey of 2-(2-fluoro-4-octoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is GYIZANGABLYTBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32BFO3/c1-6-7-8-9-10-11-14-23-16-12-13-17(18(22)15-16)21-24-19(2,3)20(4,5)25-21/h12-13,15H,6-11,14H2,1-5H3.
What are the key properties of 2-(2-fluoro-4-octoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(2-fluoro-4-octoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 350.28 g/mol, XLogP of 4.86, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-4-octoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 158403225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).