[3-fluoro-5-(3-phenylpropoxy)phenyl]boronic acid

C15H16BFO3 — CID 81332568

IUPAC[3-fluoro-5-(3-phenylpropoxy)phenyl]boronic acid
SMILESOB(O)c1cc(F)cc(OCCCc2ccccc2)c1
InChIInChI=1S/C15H16BFO3/c17-14-9-13(16(18)19)10-15(11-14)20-8-4-7-12-5-2-1-3-6-12/h1-3,5-6,9-11,18-19H,4,7-8H2
InChIKeyYLVIIYBKFXULFK-UHFFFAOYSA-N
MW274.10 g/mol
LogP1.52
Rot. Bonds6

About [3-fluoro-5-(3-phenylpropoxy)phenyl]boronic acid

[3-fluoro-5-(3-phenylpropoxy)phenyl]boronic acid (PubChem CID 81332568) has the molecular formula C15H16BFO3 and a molecular weight of 274.10 g/mol. Its IUPAC name is [3-fluoro-5-(3-phenylpropoxy)phenyl]boronic acid.

Molecular Properties

Compound Name[3-fluoro-5-(3-phenylpropoxy)phenyl]boronic acid
PubChem CID81332568
Molecular FormulaC15H16BFO3
Molecular Weight274.10 g/mol
Exact Mass274.12
IUPAC Name[3-fluoro-5-(3-phenylpropoxy)phenyl]boronic acid
SMILESOB(O)c1cc(F)cc(OCCCc2ccccc2)c1
InChIInChI=1S/C15H16BFO3/c17-14-9-13(16(18)19)10-15(11-14)20-8-4-7-12-5-2-1-3-6-12/h1-3,5-6,9-11,18-19H,4,7-8H2
InChIKeyYLVIIYBKFXULFK-UHFFFAOYSA-N
XLogP1.52
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.10
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,3-difluoro-2-methyl-5-(3-phenylpropoxy)benzene
CID 59931437
1-(3-chloroprop-1-ynyl)-3-fluoro-5-(3-phenylpropoxy)benzene
CID 81314382
[3-fluoro-5-[(4-methylphenyl)methoxy]phenyl]boronic acid
CID 81332002
3,5-bis(3-phenylpropoxy)benzoic acid
CID 18951534
dimethyl-[3-(3-phenylpropoxy)phenyl]borane;methane
CID 159529866
[3-fluoro-5-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]boronic acid
CID 82892471
(3-methoxy-5-phenylmethoxyphenyl)boronic acid
CID 102594232
4-[3-(3-fluorophenoxy)propyl]aniline
CID 113384386
2-(3-phenylpropoxy)naphthalene
CID 13432986
4-fluoro-2-(3-phenylpropoxy)benzoic acid
CID 107014329
2-fluoro-1-methyl-4-(4-phenylbutoxy)benzene
CID 107171456
[3-[(3,5-difluorophenyl)methoxy]phenyl]boronic acid
CID 105404414

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-5-(3-phenylpropoxy)phenyl]boronic acid?
The IUPAC name of [3-fluoro-5-(3-phenylpropoxy)phenyl]boronic acid (CID 81332568) is [3-fluoro-5-(3-phenylpropoxy)phenyl]boronic acid.
What is the SMILES notation for [3-fluoro-5-(3-phenylpropoxy)phenyl]boronic acid?
The canonical SMILES for [3-fluoro-5-(3-phenylpropoxy)phenyl]boronic acid is OB(O)c1cc(F)cc(OCCCc2ccccc2)c1.
What is the InChIKey of [3-fluoro-5-(3-phenylpropoxy)phenyl]boronic acid?
The InChIKey is YLVIIYBKFXULFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BFO3/c17-14-9-13(16(18)19)10-15(11-14)20-8-4-7-12-5-2-1-3-6-12/h1-3,5-6,9-11,18-19H,4,7-8H2.
What are the key properties of [3-fluoro-5-(3-phenylpropoxy)phenyl]boronic acid?
[3-fluoro-5-(3-phenylpropoxy)phenyl]boronic acid has a molecular weight of 274.10 g/mol, XLogP of 1.52, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-5-(3-phenylpropoxy)phenyl]boronic acid is sourced from PubChem (CID 81332568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).