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

C12H16BF3O4 — CID 82789983

IUPAC[4-[2-(4,4,4-trifluorobutoxy)ethoxy]phenyl]boronic acid
SMILESOB(O)c1ccc(OCCOCCCC(F)(F)F)cc1
InChIInChI=1S/C12H16BF3O4/c14-12(15,16)6-1-7-19-8-9-20-11-4-2-10(3-5-11)13(17)18/h2-5,17-18H,1,6-9H2
InChIKeyGSNJHYDLUNYEOH-UHFFFAOYSA-N
MW292.06 g/mol
LogP1.10
Rot. Bonds8

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

[4-[2-(4,4,4-trifluorobutoxy)ethoxy]phenyl]boronic acid (PubChem CID 82789983) has the molecular formula C12H16BF3O4 and a molecular weight of 292.06 g/mol. Its IUPAC name is [4-[2-(4,4,4-trifluorobutoxy)ethoxy]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[2-(4,4,4-trifluorobutoxy)ethoxy]phenyl]boronic acid
PubChem CID82789983
Molecular FormulaC12H16BF3O4
Molecular Weight292.06 g/mol
Exact Mass292.11
IUPAC Name[4-[2-(4,4,4-trifluorobutoxy)ethoxy]phenyl]boronic acid
SMILESOB(O)c1ccc(OCCOCCCC(F)(F)F)cc1
InChIInChI=1S/C12H16BF3O4/c14-12(15,16)6-1-7-19-8-9-20-11-4-2-10(3-5-11)13(17)18/h2-5,17-18H,1,6-9H2
InChIKeyGSNJHYDLUNYEOH-UHFFFAOYSA-N
XLogP1.10
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.06
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

4-[2-(4,4,4-trifluorobutoxy)ethoxy]benzoic acid
CID 82788697
[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]boronic acid
CID 101488478
[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]boronic acid
CID 54971073
[4-(2,2,2-trifluoroethoxymethoxy)phenyl]boronic acid
CID 106705303
[4-(3-chloropropoxy)phenyl]boronic acid
CID 67281130
[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]boronic acid
CID 54970401
[4-(2-phenylmethoxyethoxy)phenyl]boronic acid
CID 23134166
[4-(3,3,3-trifluoropropoxymethyl)phenyl]boronic acid
CID 82953969
1,1,1-trifluoro-4-(4,4,4-trifluorobutoxy)butane
CID 22483429
4-(4,4,4-trifluorobutoxy)benzamide
CID 169016567
4-(4,4,4-trifluorobutoxy)benzenecarboperoxoic acid
CID 146939193
2-[4-(4,4,4-trifluorobutoxy)phenyl]guanidine
CID 142687187

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4,4,4-trifluorobutoxy)ethoxy]phenyl]boronic acid?
The IUPAC name of [4-[2-(4,4,4-trifluorobutoxy)ethoxy]phenyl]boronic acid (CID 82789983) is [4-[2-(4,4,4-trifluorobutoxy)ethoxy]phenyl]boronic acid.
What is the SMILES notation for [4-[2-(4,4,4-trifluorobutoxy)ethoxy]phenyl]boronic acid?
The canonical SMILES for [4-[2-(4,4,4-trifluorobutoxy)ethoxy]phenyl]boronic acid is OB(O)c1ccc(OCCOCCCC(F)(F)F)cc1.
What is the InChIKey of [4-[2-(4,4,4-trifluorobutoxy)ethoxy]phenyl]boronic acid?
The InChIKey is GSNJHYDLUNYEOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BF3O4/c14-12(15,16)6-1-7-19-8-9-20-11-4-2-10(3-5-11)13(17)18/h2-5,17-18H,1,6-9H2.
What are the key properties of [4-[2-(4,4,4-trifluorobutoxy)ethoxy]phenyl]boronic acid?
[4-[2-(4,4,4-trifluorobutoxy)ethoxy]phenyl]boronic acid has a molecular weight of 292.06 g/mol, XLogP of 1.10, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4,4,4-trifluorobutoxy)ethoxy]phenyl]boronic acid is sourced from PubChem (CID 82789983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).