[4-(2,2,2-trifluoroethoxymethoxy)phenyl]boronic acid

C9H10BF3O4 — CID 106705303

IUPAC[4-(2,2,2-trifluoroethoxymethoxy)phenyl]boronic acid
SMILESOB(O)c1ccc(OCOCC(F)(F)F)cc1
InChIInChI=1S/C9H10BF3O4/c11-9(12,13)5-16-6-17-8-3-1-7(2-4-8)10(14)15/h1-4,14-15H,5-6H2
InChIKeyCRECKVRXWYDFJL-UHFFFAOYSA-N
MW249.98 g/mol
LogP0.28
Rot. Bonds5

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

[4-(2,2,2-trifluoroethoxymethoxy)phenyl]boronic acid (PubChem CID 106705303) has the molecular formula C9H10BF3O4 and a molecular weight of 249.98 g/mol. Its IUPAC name is [4-(2,2,2-trifluoroethoxymethoxy)phenyl]boronic acid.

Molecular Properties

Compound Name[4-(2,2,2-trifluoroethoxymethoxy)phenyl]boronic acid
PubChem CID106705303
Molecular FormulaC9H10BF3O4
Molecular Weight249.98 g/mol
Exact Mass250.06
IUPAC Name[4-(2,2,2-trifluoroethoxymethoxy)phenyl]boronic acid
SMILESOB(O)c1ccc(OCOCC(F)(F)F)cc1
InChIInChI=1S/C9H10BF3O4/c11-9(12,13)5-16-6-17-8-3-1-7(2-4-8)10(14)15/h1-4,14-15H,5-6H2
InChIKeyCRECKVRXWYDFJL-UHFFFAOYSA-N
XLogP0.28
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.98
LogP ≤ 50.28
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'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[4-[2-(4,4,4-trifluorobutoxy)ethoxy]phenyl]boronic acid
CID 82789983
4-[4-(2,2,2-trifluoroethoxymethoxy)phenyl]but-3-yn-1-ol
CID 106705542
3-(2,2,2-trifluoroethoxymethoxy)phenol
CID 106705299
1-chloro-2-fluoro-4-(2,2,2-trifluoroethoxymethoxy)benzene
CID 106706442
[4-[(4-boronophenoxy)methyl]phenyl]boronic acid
CID 58343824
2-chloro-4-(2,2,2-trifluoroethoxymethoxy)aniline
CID 106704391
[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]boronic acid
CID 88588290
2-methyl-4-(2,2,2-trifluoroethoxymethoxy)benzoic acid
CID 107671114
2,2,2-trifluoroethoxymethyl 2-(4-aminophenoxy)acetate
CID 106705737
[4-(3-chloropropoxy)phenyl]boronic acid
CID 67281130
[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]boronic acid
CID 44717669
N-[[4-(2,2,2-trifluoroethoxymethoxy)phenyl]methyl]cyclopropanamine
CID 106704511

Frequently Asked Questions

What is the IUPAC name of [4-(2,2,2-trifluoroethoxymethoxy)phenyl]boronic acid?
The IUPAC name of [4-(2,2,2-trifluoroethoxymethoxy)phenyl]boronic acid (CID 106705303) is [4-(2,2,2-trifluoroethoxymethoxy)phenyl]boronic acid.
What is the SMILES notation for [4-(2,2,2-trifluoroethoxymethoxy)phenyl]boronic acid?
The canonical SMILES for [4-(2,2,2-trifluoroethoxymethoxy)phenyl]boronic acid is OB(O)c1ccc(OCOCC(F)(F)F)cc1.
What is the InChIKey of [4-(2,2,2-trifluoroethoxymethoxy)phenyl]boronic acid?
The InChIKey is CRECKVRXWYDFJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BF3O4/c11-9(12,13)5-16-6-17-8-3-1-7(2-4-8)10(14)15/h1-4,14-15H,5-6H2.
What are the key properties of [4-(2,2,2-trifluoroethoxymethoxy)phenyl]boronic acid?
[4-(2,2,2-trifluoroethoxymethoxy)phenyl]boronic acid has a molecular weight of 249.98 g/mol, XLogP of 0.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,2,2-trifluoroethoxymethoxy)phenyl]boronic acid is sourced from PubChem (CID 106705303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).