[2-fluoro-5-[(4-propylphenoxy)methyl]phenyl]boronic acid

C16H18BFO3 — CID 62548043

IUPAC[2-fluoro-5-[(4-propylphenoxy)methyl]phenyl]boronic acid
SMILESCCCc1ccc(OCc2ccc(F)c(B(O)O)c2)cc1
InChIInChI=1S/C16H18BFO3/c1-2-3-12-4-7-14(8-5-12)21-11-13-6-9-16(18)15(10-13)17(19)20/h4-10,19-20H,2-3,11H2,1H3
InChIKeyGUUCXGRQDKXSQQ-UHFFFAOYSA-N
MW288.13 g/mol
LogP2.04
Rot. Bonds6

About [2-fluoro-5-[(4-propylphenoxy)methyl]phenyl]boronic acid

[2-fluoro-5-[(4-propylphenoxy)methyl]phenyl]boronic acid (PubChem CID 62548043) has the molecular formula C16H18BFO3 and a molecular weight of 288.13 g/mol. Its IUPAC name is [2-fluoro-5-[(4-propylphenoxy)methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[2-fluoro-5-[(4-propylphenoxy)methyl]phenyl]boronic acid
PubChem CID62548043
Molecular FormulaC16H18BFO3
Molecular Weight288.13 g/mol
Exact Mass288.13
IUPAC Name[2-fluoro-5-[(4-propylphenoxy)methyl]phenyl]boronic acid
SMILESCCCc1ccc(OCc2ccc(F)c(B(O)O)c2)cc1
InChIInChI=1S/C16H18BFO3/c1-2-3-12-4-7-14(8-5-12)21-11-13-6-9-16(18)15(10-13)17(19)20/h4-10,19-20H,2-3,11H2,1H3
InChIKeyGUUCXGRQDKXSQQ-UHFFFAOYSA-N
XLogP2.04
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.13
LogP ≤ 52.04
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-fluoro-5-[(4-propylphenoxy)methyl]benzonitrile
CID 107882225
[5-[(3-ethoxyphenoxy)methyl]-2-fluorophenyl]boronic acid
CID 62337685
4-fluoro-3-[(4-propylphenoxy)methyl]benzoic acid
CID 63530139
2-[2-fluoro-5-[(4-propylphenoxy)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 113249691
1,2,3-trifluoro-5-[[4-(4-propylphenyl)phenoxy]methyl]benzene
CID 90411734
[5-[(2,3-difluorophenoxy)methyl]-2-fluorophenyl]boronic acid
CID 63036438
1-bromo-2,4-difluoro-3-[(4-propylphenoxy)methyl]benzene
CID 106269980
1-butyl-4-[(3-fluorophenyl)methoxy]benzene
CID 162218759
4-[(4-propylphenoxy)methyl]benzoate
CID 2336592
[4-[(3-cyano-4-fluorophenyl)methoxy]-2-methylphenyl]boronic acid
CID 107882715
1-fluoro-3-[(4-hexylphenoxy)methyl]benzene
CID 123640981
2-methoxy-4-[(4-propylphenoxy)methyl]benzonitrile
CID 106788610

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-5-[(4-propylphenoxy)methyl]phenyl]boronic acid?
The IUPAC name of [2-fluoro-5-[(4-propylphenoxy)methyl]phenyl]boronic acid (CID 62548043) is [2-fluoro-5-[(4-propylphenoxy)methyl]phenyl]boronic acid.
What is the SMILES notation for [2-fluoro-5-[(4-propylphenoxy)methyl]phenyl]boronic acid?
The canonical SMILES for [2-fluoro-5-[(4-propylphenoxy)methyl]phenyl]boronic acid is CCCc1ccc(OCc2ccc(F)c(B(O)O)c2)cc1.
What is the InChIKey of [2-fluoro-5-[(4-propylphenoxy)methyl]phenyl]boronic acid?
The InChIKey is GUUCXGRQDKXSQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BFO3/c1-2-3-12-4-7-14(8-5-12)21-11-13-6-9-16(18)15(10-13)17(19)20/h4-10,19-20H,2-3,11H2,1H3.
What are the key properties of [2-fluoro-5-[(4-propylphenoxy)methyl]phenyl]boronic acid?
[2-fluoro-5-[(4-propylphenoxy)methyl]phenyl]boronic acid has a molecular weight of 288.13 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-5-[(4-propylphenoxy)methyl]phenyl]boronic acid is sourced from PubChem (CID 62548043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).