2-[2-fluoro-4-(6-oxaspiro[4.5]decan-9-yloxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C21H30BFO4 — CID 113252338

IUPAC2-[2-fluoro-4-(6-oxaspiro[4.5]decan-9-yloxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(OC3CCOC4(CCCC4)C3)cc2F)OC1(C)C
InChIInChI=1S/C21H30BFO4/c1-19(2)20(3,4)27-22(26-19)17-8-7-15(13-18(17)23)25-16-9-12-24-21(14-16)10-5-6-11-21/h7-8,13,16H,5-6,9-12,14H2,1-4H3
InChIKeyQJCWXBYDVUMMKK-UHFFFAOYSA-N
MW376.28 g/mol
LogP4.00
Rot. Bonds3

About 2-[2-fluoro-4-(6-oxaspiro[4.5]decan-9-yloxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[2-fluoro-4-(6-oxaspiro[4.5]decan-9-yloxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 113252338) has the molecular formula C21H30BFO4 and a molecular weight of 376.28 g/mol. Its IUPAC name is 2-[2-fluoro-4-(6-oxaspiro[4.5]decan-9-yloxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[2-fluoro-4-(6-oxaspiro[4.5]decan-9-yloxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID113252338
Molecular FormulaC21H30BFO4
Molecular Weight376.28 g/mol
Exact Mass376.22
IUPAC Name2-[2-fluoro-4-(6-oxaspiro[4.5]decan-9-yloxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(OC3CCOC4(CCCC4)C3)cc2F)OC1(C)C
InChIInChI=1S/C21H30BFO4/c1-19(2)20(3,4)27-22(26-19)17-8-7-15(13-18(17)23)25-16-9-12-24-21(14-16)10-5-6-11-21/h7-8,13,16H,5-6,9-12,14H2,1-4H3
InChIKeyQJCWXBYDVUMMKK-UHFFFAOYSA-N
XLogP4.00
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.28
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4,4,5,5-tetramethyl-2-[3-(1-oxaspiro[5.5]undecan-4-yloxy)phenyl]-1,3,2-dioxaborolane
CID 113252337
2-[2-fluoro-4-(oxetan-3-yloxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 90043426
8-(4-chloro-3-fluorophenoxy)-5-oxaspiro[3.5]nonane
CID 82727190
4-(4-methylphenoxy)-1-oxaspiro[5.5]undecane
CID 79923185
2-methyl-4-(5-oxaspiro[3.5]nonan-8-yloxy)aniline
CID 79905115
2-(5-cyclopentyloxy-2-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 138753069
4-(1-oxaspiro[5.5]undecan-4-yloxy)aniline
CID 79904831
9-(3-fluoro-4-methylphenoxy)-2,6-dioxaspiro[4.5]decane
CID 107171386
N-methyl-4-(6-oxaspiro[4.5]decan-9-yloxy)aniline
CID 79911910
9-(2-fluoro-5-methylphenoxy)-6-oxaspiro[4.5]decane
CID 79923322
3-(1-oxaspiro[5.5]undecan-4-yloxy)aniline
CID 79904555
1-[4-(1-oxaspiro[5.5]undecan-4-yloxy)phenyl]ethanamine
CID 79899545

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-(6-oxaspiro[4.5]decan-9-yloxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[2-fluoro-4-(6-oxaspiro[4.5]decan-9-yloxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 113252338) is 2-[2-fluoro-4-(6-oxaspiro[4.5]decan-9-yloxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[2-fluoro-4-(6-oxaspiro[4.5]decan-9-yloxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[2-fluoro-4-(6-oxaspiro[4.5]decan-9-yloxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(c2ccc(OC3CCOC4(CCCC4)C3)cc2F)OC1(C)C.
What is the InChIKey of 2-[2-fluoro-4-(6-oxaspiro[4.5]decan-9-yloxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is QJCWXBYDVUMMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30BFO4/c1-19(2)20(3,4)27-22(26-19)17-8-7-15(13-18(17)23)25-16-9-12-24-21(14-16)10-5-6-11-21/h7-8,13,16H,5-6,9-12,14H2,1-4H3.
What are the key properties of 2-[2-fluoro-4-(6-oxaspiro[4.5]decan-9-yloxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[2-fluoro-4-(6-oxaspiro[4.5]decan-9-yloxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 376.28 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-(6-oxaspiro[4.5]decan-9-yloxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 113252338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).