6,6,6-tris(3-fluorophenyl)hexylboronic acid

C24H24BF3O2 — CID 141147481

IUPAC6,6,6-tris(3-fluorophenyl)hexylboronic acid
SMILESOB(O)CCCCCC(c1cccc(F)c1)(c1cccc(F)c1)c1cccc(F)c1
InChIInChI=1S/C24H24BF3O2/c26-21-10-4-7-18(15-21)24(13-2-1-3-14-25(29)30,19-8-5-11-22(27)16-19)20-9-6-12-23(28)17-20/h4-12,15-17,29-30H,1-3,13-14H2
InChIKeyUCDBJHVAFORIEE-UHFFFAOYSA-N
MW412.26 g/mol
LogP5.47
Rot. Bonds9

About 6,6,6-tris(3-fluorophenyl)hexylboronic acid

6,6,6-tris(3-fluorophenyl)hexylboronic acid (PubChem CID 141147481) has the molecular formula C24H24BF3O2 and a molecular weight of 412.26 g/mol. Its IUPAC name is 6,6,6-tris(3-fluorophenyl)hexylboronic acid.

Molecular Properties

Compound Name6,6,6-tris(3-fluorophenyl)hexylboronic acid
PubChem CID141147481
Molecular FormulaC24H24BF3O2
Molecular Weight412.26 g/mol
Exact Mass412.18
IUPAC Name6,6,6-tris(3-fluorophenyl)hexylboronic acid
SMILESOB(O)CCCCCC(c1cccc(F)c1)(c1cccc(F)c1)c1cccc(F)c1
InChIInChI=1S/C24H24BF3O2/c26-21-10-4-7-18(15-21)24(13-2-1-3-14-25(29)30,19-8-5-11-22(27)16-19)20-9-6-12-23(28)17-20/h4-12,15-17,29-30H,1-3,13-14H2
InChIKeyUCDBJHVAFORIEE-UHFFFAOYSA-N
XLogP5.47
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.26
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-1,1-bis(3-fluorophenyl)hexan-1-ol
CID 135398253
2-(3-fluorophenyl)-2-pentylpropane-1,3-diol
CID 79449979
(2S)-2-(3-fluorophenyl)pentan-2-ol
CID 93299056
1-[1-chloro-2-(chloromethyl)octan-2-yl]-3-fluorobenzene
CID 79453317
CID 54308215
CID 54308215
CID 59612023
CID 59612023
1-(2-ethoxyundecan-2-yl)-3-fluorobenzene
CID 158038244
13,13,13-triphenyltridecan-1-ol
CID 150406449
1-(4-ethylphenyl)-1-(3-fluorophenyl)propan-1-ol
CID 114872344
1-(3-fluorophenyl)-1-[3-(trifluoromethyl)phenyl]propan-1-ol
CID 114872417
3-(3-fluorophenyl)pent-1-en-3-ol
CID 114872435
1-[difluoro-(3-fluorophenyl)methyl]-3-fluorobenzene
CID 70952663

Frequently Asked Questions

What is the IUPAC name of 6,6,6-tris(3-fluorophenyl)hexylboronic acid?
The IUPAC name of 6,6,6-tris(3-fluorophenyl)hexylboronic acid (CID 141147481) is 6,6,6-tris(3-fluorophenyl)hexylboronic acid.
What is the SMILES notation for 6,6,6-tris(3-fluorophenyl)hexylboronic acid?
The canonical SMILES for 6,6,6-tris(3-fluorophenyl)hexylboronic acid is OB(O)CCCCCC(c1cccc(F)c1)(c1cccc(F)c1)c1cccc(F)c1.
What is the InChIKey of 6,6,6-tris(3-fluorophenyl)hexylboronic acid?
The InChIKey is UCDBJHVAFORIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BF3O2/c26-21-10-4-7-18(15-21)24(13-2-1-3-14-25(29)30,19-8-5-11-22(27)16-19)20-9-6-12-23(28)17-20/h4-12,15-17,29-30H,1-3,13-14H2.
What are the key properties of 6,6,6-tris(3-fluorophenyl)hexylboronic acid?
6,6,6-tris(3-fluorophenyl)hexylboronic acid has a molecular weight of 412.26 g/mol, XLogP of 5.47, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6,6-tris(3-fluorophenyl)hexylboronic acid is sourced from PubChem (CID 141147481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).