[2,3-difluoro-4-(3-fluoro-4-octoxyphenyl)phenyl]boronic acid

C20H24BF3O3 — CID 58671908

IUPAC[2,3-difluoro-4-(3-fluoro-4-octoxyphenyl)phenyl]boronic acid
SMILESCCCCCCCCOc1ccc(-c2ccc(B(O)O)c(F)c2F)cc1F
InChIInChI=1S/C20H24BF3O3/c1-2-3-4-5-6-7-12-27-18-11-8-14(13-17(18)22)15-9-10-16(21(25)26)20(24)19(15)23/h8-11,13,25-26H,2-7,12H2,1H3
InChIKeyLWLQOSPTDVFOIY-UHFFFAOYSA-N
MW380.22 g/mol
LogP4.19
Rot. Bonds10

About [2,3-difluoro-4-(3-fluoro-4-octoxyphenyl)phenyl]boronic acid

[2,3-difluoro-4-(3-fluoro-4-octoxyphenyl)phenyl]boronic acid (PubChem CID 58671908) has the molecular formula C20H24BF3O3 and a molecular weight of 380.22 g/mol. Its IUPAC name is [2,3-difluoro-4-(3-fluoro-4-octoxyphenyl)phenyl]boronic acid.

Molecular Properties

Compound Name[2,3-difluoro-4-(3-fluoro-4-octoxyphenyl)phenyl]boronic acid
PubChem CID58671908
Molecular FormulaC20H24BF3O3
Molecular Weight380.22 g/mol
Exact Mass380.18
IUPAC Name[2,3-difluoro-4-(3-fluoro-4-octoxyphenyl)phenyl]boronic acid
SMILESCCCCCCCCOc1ccc(-c2ccc(B(O)O)c(F)c2F)cc1F
InChIInChI=1S/C20H24BF3O3/c1-2-3-4-5-6-7-12-27-18-11-8-14(13-17(18)22)15-9-10-16(21(25)26)20(24)19(15)23/h8-11,13,25-26H,2-7,12H2,1H3
InChIKeyLWLQOSPTDVFOIY-UHFFFAOYSA-N
XLogP4.19
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.22
LogP ≤ 54.19
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

2-chloro-3-fluoro-1-(3-fluoro-4-hexoxyphenyl)-4-pentoxybenzene
CID 125479166
2-(4-decoxy-2,3-difluorophenyl)-4-(4-decoxy-3-fluorophenyl)benzoic acid
CID 67899323
1-[4-(4-ethylphenyl)-3-fluorophenyl]-2,3-difluoro-4-hexoxybenzene
CID 121369845
1-ethoxy-2,3-difluoro-4-(3-fluoro-4-propoxyphenyl)benzene
CID 118191581
2,3-difluoro-1-[3-fluoro-4-(4-hexylphenyl)phenyl]-4-pentoxybenzene
CID 121369867
2-fluoro-4-(3-fluorophenyl)-1-hexoxybenzene
CID 57117774
1-(1,1-difluorohexyl)-2,3-difluoro-4-[4-(3-fluoro-4-octoxyphenyl)phenyl]benzene
CID 101067968
4-(3-fluoro-4-heptoxyphenyl)benzoic acid
CID 54109245
4-(3-fluoro-4-hexoxyphenyl)benzoic acid
CID 54340941
2,3-difluoro-1-[3-fluoro-4-(4-pentylphenyl)phenyl]-4-pentoxybenzene
CID 121369863
2,3-difluoro-1-[4-[(2-fluoro-4-methylphenoxy)methyl]phenyl]-4-octoxybenzene
CID 58140915
2-fluoro-4-[2-(3-fluoro-4-heptylphenyl)phenyl]-1-octoxybenzene
CID 161025706

Frequently Asked Questions

What is the IUPAC name of [2,3-difluoro-4-(3-fluoro-4-octoxyphenyl)phenyl]boronic acid?
The IUPAC name of [2,3-difluoro-4-(3-fluoro-4-octoxyphenyl)phenyl]boronic acid (CID 58671908) is [2,3-difluoro-4-(3-fluoro-4-octoxyphenyl)phenyl]boronic acid.
What is the SMILES notation for [2,3-difluoro-4-(3-fluoro-4-octoxyphenyl)phenyl]boronic acid?
The canonical SMILES for [2,3-difluoro-4-(3-fluoro-4-octoxyphenyl)phenyl]boronic acid is CCCCCCCCOc1ccc(-c2ccc(B(O)O)c(F)c2F)cc1F.
What is the InChIKey of [2,3-difluoro-4-(3-fluoro-4-octoxyphenyl)phenyl]boronic acid?
The InChIKey is LWLQOSPTDVFOIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BF3O3/c1-2-3-4-5-6-7-12-27-18-11-8-14(13-17(18)22)15-9-10-16(21(25)26)20(24)19(15)23/h8-11,13,25-26H,2-7,12H2,1H3.
What are the key properties of [2,3-difluoro-4-(3-fluoro-4-octoxyphenyl)phenyl]boronic acid?
[2,3-difluoro-4-(3-fluoro-4-octoxyphenyl)phenyl]boronic acid has a molecular weight of 380.22 g/mol, XLogP of 4.19, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-difluoro-4-(3-fluoro-4-octoxyphenyl)phenyl]boronic acid is sourced from PubChem (CID 58671908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).