(3-fluoro-4-methyl-5-phenylmethoxyphenyl)boronic acid

C14H14BFO3 — CID 163353611

IUPAC(3-fluoro-4-methyl-5-phenylmethoxyphenyl)boronic acid
SMILESCc1c(F)cc(B(O)O)cc1OCc1ccccc1
InChIInChI=1S/C14H14BFO3/c1-10-13(16)7-12(15(17)18)8-14(10)19-9-11-5-3-2-4-6-11/h2-8,17-18H,9H2,1H3
InChIKeyDIJJHRZFGOXMCT-UHFFFAOYSA-N
MW260.07 g/mol
LogP1.39
Rot. Bonds4

About (3-fluoro-4-methyl-5-phenylmethoxyphenyl)boronic acid

(3-fluoro-4-methyl-5-phenylmethoxyphenyl)boronic acid (PubChem CID 163353611) has the molecular formula C14H14BFO3 and a molecular weight of 260.07 g/mol. Its IUPAC name is (3-fluoro-4-methyl-5-phenylmethoxyphenyl)boronic acid.

Molecular Properties

Compound Name(3-fluoro-4-methyl-5-phenylmethoxyphenyl)boronic acid
PubChem CID163353611
Molecular FormulaC14H14BFO3
Molecular Weight260.07 g/mol
Exact Mass260.10
IUPAC Name(3-fluoro-4-methyl-5-phenylmethoxyphenyl)boronic acid
SMILESCc1c(F)cc(B(O)O)cc1OCc1ccccc1
InChIInChI=1S/C14H14BFO3/c1-10-13(16)7-12(15(17)18)8-14(10)19-9-11-5-3-2-4-6-11/h2-8,17-18H,9H2,1H3
InChIKeyDIJJHRZFGOXMCT-UHFFFAOYSA-N
XLogP1.39
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.07
LogP ≤ 51.39
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-fluoro-4-methyl-5-phenylmethoxybenzoic acid
CID 67217575
(4-methylsulfanyl-3-phenylmethoxyphenyl)boronic acid
CID 166604222
[3-fluoro-5-[(2-fluorophenoxy)methyl]phenyl]boronic acid
CID 79706409
[3-[(2-fluoro-5-methylphenoxy)methyl]phenyl]boronic acid
CID 64855051
[3-[(3,4-dimethylphenyl)methoxy]-4-fluorophenyl]boronic acid
CID 114674618
1,3-difluoro-2-methyl-5-phenylmethoxybenzene;ethane
CID 142106571
(2,4-dimethyl-5-phenylmethoxyphenyl)boronic acid
CID 164892116
(3-methoxy-5-phenylmethoxyphenyl)boronic acid
CID 102594232
(3,5-dichloro-4-phenylmethoxyphenyl)boronic acid
CID 4197353
(4-phenylmethoxy-1H-indazol-6-yl)boronic acid
CID 155673029
(4-phenylmethoxyphenyl)boronic acid
CID 2734314
1-bromo-5-fluoro-4-methyl-2-phenylmethoxybenzene
CID 164894745

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-methyl-5-phenylmethoxyphenyl)boronic acid?
The IUPAC name of (3-fluoro-4-methyl-5-phenylmethoxyphenyl)boronic acid (CID 163353611) is (3-fluoro-4-methyl-5-phenylmethoxyphenyl)boronic acid.
What is the SMILES notation for (3-fluoro-4-methyl-5-phenylmethoxyphenyl)boronic acid?
The canonical SMILES for (3-fluoro-4-methyl-5-phenylmethoxyphenyl)boronic acid is Cc1c(F)cc(B(O)O)cc1OCc1ccccc1.
What is the InChIKey of (3-fluoro-4-methyl-5-phenylmethoxyphenyl)boronic acid?
The InChIKey is DIJJHRZFGOXMCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BFO3/c1-10-13(16)7-12(15(17)18)8-14(10)19-9-11-5-3-2-4-6-11/h2-8,17-18H,9H2,1H3.
What are the key properties of (3-fluoro-4-methyl-5-phenylmethoxyphenyl)boronic acid?
(3-fluoro-4-methyl-5-phenylmethoxyphenyl)boronic acid has a molecular weight of 260.07 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-methyl-5-phenylmethoxyphenyl)boronic acid is sourced from PubChem (CID 163353611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).