[2-methoxy-4-(trifluoromethoxy)phenyl]boronic acid

C8H8BF3O4 — CID 22490042

IUPAC[2-methoxy-4-(trifluoromethoxy)phenyl]boronic acid
SMILESCOc1cc(OC(F)(F)F)ccc1B(O)O
InChIInChI=1S/C8H8BF3O4/c1-15-7-4-5(16-8(10,11)12)2-3-6(7)9(13)14/h2-4,13-14H,1H3
InChIKeyAJCQJELUJDPGEY-UHFFFAOYSA-N
MW235.95 g/mol
LogP0.27
Rot. Bonds3

About [2-methoxy-4-(trifluoromethoxy)phenyl]boronic acid

[2-methoxy-4-(trifluoromethoxy)phenyl]boronic acid (PubChem CID 22490042) has the molecular formula C8H8BF3O4 and a molecular weight of 235.95 g/mol. Its IUPAC name is [2-methoxy-4-(trifluoromethoxy)phenyl]boronic acid.

Molecular Properties

Compound Name[2-methoxy-4-(trifluoromethoxy)phenyl]boronic acid
PubChem CID22490042
Molecular FormulaC8H8BF3O4
Molecular Weight235.95 g/mol
Exact Mass236.05
IUPAC Name[2-methoxy-4-(trifluoromethoxy)phenyl]boronic acid
SMILESCOc1cc(OC(F)(F)F)ccc1B(O)O
InChIInChI=1S/C8H8BF3O4/c1-15-7-4-5(16-8(10,11)12)2-3-6(7)9(13)14/h2-4,13-14H,1H3
InChIKeyAJCQJELUJDPGEY-UHFFFAOYSA-N
XLogP0.27
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.95
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-(trifluoromethoxy)phenyl]boronic acid?
The IUPAC name of [2-methoxy-4-(trifluoromethoxy)phenyl]boronic acid (CID 22490042) is [2-methoxy-4-(trifluoromethoxy)phenyl]boronic acid.
What is the SMILES notation for [2-methoxy-4-(trifluoromethoxy)phenyl]boronic acid?
The canonical SMILES for [2-methoxy-4-(trifluoromethoxy)phenyl]boronic acid is COc1cc(OC(F)(F)F)ccc1B(O)O.
What is the InChIKey of [2-methoxy-4-(trifluoromethoxy)phenyl]boronic acid?
The InChIKey is AJCQJELUJDPGEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BF3O4/c1-15-7-4-5(16-8(10,11)12)2-3-6(7)9(13)14/h2-4,13-14H,1H3.
What are the key properties of [2-methoxy-4-(trifluoromethoxy)phenyl]boronic acid?
[2-methoxy-4-(trifluoromethoxy)phenyl]boronic acid has a molecular weight of 235.95 g/mol, XLogP of 0.27, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-(trifluoromethoxy)phenyl]boronic acid is sourced from PubChem (CID 22490042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).