[4-[4-(iodomethyl)-3-(trifluoromethyl)phenoxy]phenyl]boronic acid

C14H11BF3IO3 — CID 89276218

IUPAC[4-[4-(iodomethyl)-3-(trifluoromethyl)phenoxy]phenyl]boronic acid
SMILESOB(O)c1ccc(Oc2ccc(CI)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C14H11BF3IO3/c16-14(17,18)13-7-12(4-1-9(13)8-19)22-11-5-2-10(3-6-11)15(20)21/h1-7,20-21H,8H2
InChIKeyDSKGHEBETYYTNT-UHFFFAOYSA-N
MW421.95 g/mol
LogP3.11
Rot. Bonds4

About [4-[4-(iodomethyl)-3-(trifluoromethyl)phenoxy]phenyl]boronic acid

[4-[4-(iodomethyl)-3-(trifluoromethyl)phenoxy]phenyl]boronic acid (PubChem CID 89276218) has the molecular formula C14H11BF3IO3 and a molecular weight of 421.95 g/mol. Its IUPAC name is [4-[4-(iodomethyl)-3-(trifluoromethyl)phenoxy]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[4-(iodomethyl)-3-(trifluoromethyl)phenoxy]phenyl]boronic acid
PubChem CID89276218
Molecular FormulaC14H11BF3IO3
Molecular Weight421.95 g/mol
Exact Mass421.98
IUPAC Name[4-[4-(iodomethyl)-3-(trifluoromethyl)phenoxy]phenyl]boronic acid
SMILESOB(O)c1ccc(Oc2ccc(CI)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C14H11BF3IO3/c16-14(17,18)13-7-12(4-1-9(13)8-19)22-11-5-2-10(3-6-11)15(20)21/h1-7,20-21H,8H2
InChIKeyDSKGHEBETYYTNT-UHFFFAOYSA-N
XLogP3.11
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.95
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(iodomethyl)-3-(trifluoromethyl)phenoxy]phenyl]boronic acid?
The IUPAC name of [4-[4-(iodomethyl)-3-(trifluoromethyl)phenoxy]phenyl]boronic acid (CID 89276218) is [4-[4-(iodomethyl)-3-(trifluoromethyl)phenoxy]phenyl]boronic acid.
What is the SMILES notation for [4-[4-(iodomethyl)-3-(trifluoromethyl)phenoxy]phenyl]boronic acid?
The canonical SMILES for [4-[4-(iodomethyl)-3-(trifluoromethyl)phenoxy]phenyl]boronic acid is OB(O)c1ccc(Oc2ccc(CI)c(C(F)(F)F)c2)cc1.
What is the InChIKey of [4-[4-(iodomethyl)-3-(trifluoromethyl)phenoxy]phenyl]boronic acid?
The InChIKey is DSKGHEBETYYTNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BF3IO3/c16-14(17,18)13-7-12(4-1-9(13)8-19)22-11-5-2-10(3-6-11)15(20)21/h1-7,20-21H,8H2.
What are the key properties of [4-[4-(iodomethyl)-3-(trifluoromethyl)phenoxy]phenyl]boronic acid?
[4-[4-(iodomethyl)-3-(trifluoromethyl)phenoxy]phenyl]boronic acid has a molecular weight of 421.95 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(iodomethyl)-3-(trifluoromethyl)phenoxy]phenyl]boronic acid is sourced from PubChem (CID 89276218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).