[5-methoxy-2-(4,4,4-trifluorobutoxy)phenyl]boronic acid

C11H14BF3O4 — CID 104706122

IUPAC[5-methoxy-2-(4,4,4-trifluorobutoxy)phenyl]boronic acid
SMILESCOc1ccc(OCCCC(F)(F)F)c(B(O)O)c1
InChIInChI=1S/C11H14BF3O4/c1-18-8-3-4-10(9(7-8)12(16)17)19-6-2-5-11(13,14)15/h3-4,7,16-17H,2,5-6H2,1H3
InChIKeyGJUXHHFMULQBHW-UHFFFAOYSA-N
MW278.03 g/mol
LogP1.10
Rot. Bonds6

About [5-methoxy-2-(4,4,4-trifluorobutoxy)phenyl]boronic acid

[5-methoxy-2-(4,4,4-trifluorobutoxy)phenyl]boronic acid (PubChem CID 104706122) has the molecular formula C11H14BF3O4 and a molecular weight of 278.03 g/mol. Its IUPAC name is [5-methoxy-2-(4,4,4-trifluorobutoxy)phenyl]boronic acid.

Molecular Properties

Compound Name[5-methoxy-2-(4,4,4-trifluorobutoxy)phenyl]boronic acid
PubChem CID104706122
Molecular FormulaC11H14BF3O4
Molecular Weight278.03 g/mol
Exact Mass278.09
IUPAC Name[5-methoxy-2-(4,4,4-trifluorobutoxy)phenyl]boronic acid
SMILESCOc1ccc(OCCCC(F)(F)F)c(B(O)O)c1
InChIInChI=1S/C11H14BF3O4/c1-18-8-3-4-10(9(7-8)12(16)17)19-6-2-5-11(13,14)15/h3-4,7,16-17H,2,5-6H2,1H3
InChIKeyGJUXHHFMULQBHW-UHFFFAOYSA-N
XLogP1.10
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.03
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-bromo-4-methoxy-1-(4,4,4-trifluorobutoxy)benzene
CID 113443609
(5-methoxy-2-pentoxyphenyl)boronic acid
CID 104706038
[2-(2-cyclopropylethoxy)-5-methoxyphenyl]boronic acid
CID 104706134
4-methoxy-2-(4,4,4-trifluorobutoxy)aniline
CID 82788711
[5-methoxy-2-(3-methylbutoxy)phenyl]boronic acid
CID 104706043
potassium trifluoro-[5-methoxy-2-(4,4,4-trifluorobutoxy)phenyl]boranuide
CID 104706270
[5-methoxy-2-(methoxymethoxy)phenyl]boronic acid
CID 112694276
[4-fluoro-2-(4,4,4-trifluorobutoxy)phenyl]boronic acid
CID 115514513
N-[[4-methoxy-2-(4,4,4-trifluorobutoxy)phenyl]methyl]ethanamine
CID 115513169
2,5-Dimethoxyphenylboronic acid boronic acid
CID 67486333
[5-fluoro-2-[2-(4-methoxyphenyl)ethoxy]phenyl]boronic acid
CID 65445261
[5-methoxy-2-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]boronic acid
CID 114528534

Frequently Asked Questions

What is the IUPAC name of [5-methoxy-2-(4,4,4-trifluorobutoxy)phenyl]boronic acid?
The IUPAC name of [5-methoxy-2-(4,4,4-trifluorobutoxy)phenyl]boronic acid (CID 104706122) is [5-methoxy-2-(4,4,4-trifluorobutoxy)phenyl]boronic acid.
What is the SMILES notation for [5-methoxy-2-(4,4,4-trifluorobutoxy)phenyl]boronic acid?
The canonical SMILES for [5-methoxy-2-(4,4,4-trifluorobutoxy)phenyl]boronic acid is COc1ccc(OCCCC(F)(F)F)c(B(O)O)c1.
What is the InChIKey of [5-methoxy-2-(4,4,4-trifluorobutoxy)phenyl]boronic acid?
The InChIKey is GJUXHHFMULQBHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BF3O4/c1-18-8-3-4-10(9(7-8)12(16)17)19-6-2-5-11(13,14)15/h3-4,7,16-17H,2,5-6H2,1H3.
What are the key properties of [5-methoxy-2-(4,4,4-trifluorobutoxy)phenyl]boronic acid?
[5-methoxy-2-(4,4,4-trifluorobutoxy)phenyl]boronic acid has a molecular weight of 278.03 g/mol, XLogP of 1.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methoxy-2-(4,4,4-trifluorobutoxy)phenyl]boronic acid is sourced from PubChem (CID 104706122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).