[3-[(3,4-dimethylphenyl)methoxy]-4-fluorophenyl]boronic acid

C15H16BFO3 — CID 114674618

IUPAC[3-[(3,4-dimethylphenyl)methoxy]-4-fluorophenyl]boronic acid
SMILESCc1ccc(COc2cc(B(O)O)ccc2F)cc1C
InChIInChI=1S/C15H16BFO3/c1-10-3-4-12(7-11(10)2)9-20-15-8-13(16(18)19)5-6-14(15)17/h3-8,18-19H,9H2,1-2H3
InChIKeyYKFLRXQBIOISTK-UHFFFAOYSA-N
MW274.10 g/mol
LogP1.70
Rot. Bonds4

About [3-[(3,4-dimethylphenyl)methoxy]-4-fluorophenyl]boronic acid

[3-[(3,4-dimethylphenyl)methoxy]-4-fluorophenyl]boronic acid (PubChem CID 114674618) has the molecular formula C15H16BFO3 and a molecular weight of 274.10 g/mol. Its IUPAC name is [3-[(3,4-dimethylphenyl)methoxy]-4-fluorophenyl]boronic acid.

Molecular Properties

Compound Name[3-[(3,4-dimethylphenyl)methoxy]-4-fluorophenyl]boronic acid
PubChem CID114674618
Molecular FormulaC15H16BFO3
Molecular Weight274.10 g/mol
Exact Mass274.12
IUPAC Name[3-[(3,4-dimethylphenyl)methoxy]-4-fluorophenyl]boronic acid
SMILESCc1ccc(COc2cc(B(O)O)ccc2F)cc1C
InChIInChI=1S/C15H16BFO3/c1-10-3-4-12(7-11(10)2)9-20-15-8-13(16(18)19)5-6-14(15)17/h3-8,18-19H,9H2,1-2H3
InChIKeyYKFLRXQBIOISTK-UHFFFAOYSA-N
XLogP1.70
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.10
LogP ≤ 51.70
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

[3-[(2-fluoro-5-methylphenoxy)methyl]phenyl]boronic acid
CID 64855051
(4-fluoro-3-methoxyphenyl)boronic acid
CID 44558185
[3-[(2-cyano-4-pyridinyl)methoxy]-4-fluorophenyl]boronic acid
CID 114674654
[3-[(2-chloro-5-fluorophenyl)methoxy]-4-fluorophenyl]boronic acid
CID 102616651
(3-fluoro-4-methyl-5-phenylmethoxyphenyl)boronic acid
CID 163353611
(4-fluoro-3-prop-2-enoxyphenyl)boronic acid
CID 114674576
[4-fluoro-3-[(1-methylpyrazol-3-yl)methoxy]phenyl]boronic acid
CID 114674723
[4-fluoro-3-(2-methylidenebutoxy)phenyl]boronic acid
CID 114674680
[4-[(3,4-dimethylphenyl)methoxy]-3,5-difluorophenyl]methanol
CID 79888635
[4-fluoro-3-[(1-propan-2-ylpyrazol-3-yl)methoxy]phenyl]boronic acid
CID 114674718
2-[(3,4-dimethylphenyl)methoxy]-5-fluorobenzaldehyde
CID 107697457
[3-methyl-4-[(4-propan-2-ylphenyl)methoxy]phenyl]boronic acid
CID 63549727

Frequently Asked Questions

What is the IUPAC name of [3-[(3,4-dimethylphenyl)methoxy]-4-fluorophenyl]boronic acid?
The IUPAC name of [3-[(3,4-dimethylphenyl)methoxy]-4-fluorophenyl]boronic acid (CID 114674618) is [3-[(3,4-dimethylphenyl)methoxy]-4-fluorophenyl]boronic acid.
What is the SMILES notation for [3-[(3,4-dimethylphenyl)methoxy]-4-fluorophenyl]boronic acid?
The canonical SMILES for [3-[(3,4-dimethylphenyl)methoxy]-4-fluorophenyl]boronic acid is Cc1ccc(COc2cc(B(O)O)ccc2F)cc1C.
What is the InChIKey of [3-[(3,4-dimethylphenyl)methoxy]-4-fluorophenyl]boronic acid?
The InChIKey is YKFLRXQBIOISTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BFO3/c1-10-3-4-12(7-11(10)2)9-20-15-8-13(16(18)19)5-6-14(15)17/h3-8,18-19H,9H2,1-2H3.
What are the key properties of [3-[(3,4-dimethylphenyl)methoxy]-4-fluorophenyl]boronic acid?
[3-[(3,4-dimethylphenyl)methoxy]-4-fluorophenyl]boronic acid has a molecular weight of 274.10 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3,4-dimethylphenyl)methoxy]-4-fluorophenyl]boronic acid is sourced from PubChem (CID 114674618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).