[2-methoxy-5-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]boronic acid

C15H14BF3O3 — CID 123757639

IUPAC[2-methoxy-5-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]boronic acid
SMILESCOc1cc(-c2cccc(C(F)(F)F)c2)c(C)cc1B(O)O
InChIInChI=1S/C15H14BF3O3/c1-9-6-13(16(20)21)14(22-2)8-12(9)10-4-3-5-11(7-10)15(17,18)19/h3-8,20-21H,1-2H3
InChIKeyBQDBPPPXYKMXQU-UHFFFAOYSA-N
MW310.08 g/mol
LogP2.37
Rot. Bonds3

About [2-methoxy-5-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]boronic acid

[2-methoxy-5-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]boronic acid (PubChem CID 123757639) has the molecular formula C15H14BF3O3 and a molecular weight of 310.08 g/mol. Its IUPAC name is [2-methoxy-5-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]boronic acid.

Molecular Properties

Compound Name[2-methoxy-5-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]boronic acid
PubChem CID123757639
Molecular FormulaC15H14BF3O3
Molecular Weight310.08 g/mol
Exact Mass310.10
IUPAC Name[2-methoxy-5-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]boronic acid
SMILESCOc1cc(-c2cccc(C(F)(F)F)c2)c(C)cc1B(O)O
InChIInChI=1S/C15H14BF3O3/c1-9-6-13(16(20)21)14(22-2)8-12(9)10-4-3-5-11(7-10)15(17,18)19/h3-8,20-21H,1-2H3
InChIKeyBQDBPPPXYKMXQU-UHFFFAOYSA-N
XLogP2.37
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.08
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-4-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]benzene
CID 134627753
2-methoxy-1-methyl-4-[3-(trifluoromethyl)phenyl]benzene
CID 134627143
4-chloro-2-methoxy-1-[3-(trifluoromethyl)phenyl]benzene
CID 134627944
2-methoxy-4-[3-(trifluoromethyl)phenyl]benzoic acid
CID 53227617
3-methoxy-6-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]pyridine
CID 134627212
methyl 4-methyl-3-[3-(trifluoromethyl)phenyl]benzoate
CID 67169724
1-methoxy-3-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]benzene
CID 119024630
3-[2-methyl-4-(trifluoromethyl)phenyl]benzoic acid
CID 68949773
4-methoxy-3-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]pyridine
CID 134628417
1-methyl-2-(3-methylphenyl)-4-(trifluoromethyl)benzene
CID 91161720
2-methyl-3-[3-(trifluoromethyl)phenyl]benzoic acid
CID 53227606
5-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]phenol
CID 134627752

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]boronic acid?
The IUPAC name of [2-methoxy-5-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]boronic acid (CID 123757639) is [2-methoxy-5-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]boronic acid.
What is the SMILES notation for [2-methoxy-5-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]boronic acid?
The canonical SMILES for [2-methoxy-5-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]boronic acid is COc1cc(-c2cccc(C(F)(F)F)c2)c(C)cc1B(O)O.
What is the InChIKey of [2-methoxy-5-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]boronic acid?
The InChIKey is BQDBPPPXYKMXQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BF3O3/c1-9-6-13(16(20)21)14(22-2)8-12(9)10-4-3-5-11(7-10)15(17,18)19/h3-8,20-21H,1-2H3.
What are the key properties of [2-methoxy-5-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]boronic acid?
[2-methoxy-5-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]boronic acid has a molecular weight of 310.08 g/mol, XLogP of 2.37, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-5-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]boronic acid is sourced from PubChem (CID 123757639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).