1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,10-icosafluorodecoxyboronic acid

C10H3BF20O3 — CID 142730905

IUPAC1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,10-icosafluorodecoxyboronic acid
SMILESOB(O)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)(F)F
InChIInChI=1S/C10H3BF20O3/c12-1(3(15,16)17)2(13,14)4(18,19)5(20,21)6(22,23)7(24,25)8(26,27)9(28,29)10(30,31)34-11(32)33/h1,32-33H
InChIKeyJNLUVKWKYHWLLI-UHFFFAOYSA-N
MW561.90 g/mol
LogP4.91
Rot. Bonds10

About 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,10-icosafluorodecoxyboronic acid

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,10-icosafluorodecoxyboronic acid (PubChem CID 142730905) has the molecular formula C10H3BF20O3 and a molecular weight of 561.90 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,10-icosafluorodecoxyboronic acid.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,10-icosafluorodecoxyboronic acid
PubChem CID142730905
Molecular FormulaC10H3BF20O3
Molecular Weight561.90 g/mol
Exact Mass561.99
IUPAC Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,10-icosafluorodecoxyboronic acid
SMILESOB(O)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)(F)F
InChIInChI=1S/C10H3BF20O3/c12-1(3(15,16)17)2(13,14)4(18,19)5(20,21)6(22,23)7(24,25)8(26,27)9(28,29)10(30,31)34-11(32)33/h1,32-33H
InChIKeyJNLUVKWKYHWLLI-UHFFFAOYSA-N
XLogP4.91
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.90
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,10-icosafluorodecoxyboronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,10-icosafluorodecoxyboronic acid?
The IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,10-icosafluorodecoxyboronic acid (CID 142730905) is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,10-icosafluorodecoxyboronic acid.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,10-icosafluorodecoxyboronic acid?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,10-icosafluorodecoxyboronic acid is OB(O)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)(F)F.
What is the InChIKey of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,10-icosafluorodecoxyboronic acid?
The InChIKey is JNLUVKWKYHWLLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H3BF20O3/c12-1(3(15,16)17)2(13,14)4(18,19)5(20,21)6(22,23)7(24,25)8(26,27)9(28,29)10(30,31)34-11(32)33/h1,32-33H.
What are the key properties of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,10-icosafluorodecoxyboronic acid?
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,10-icosafluorodecoxyboronic acid has a molecular weight of 561.90 g/mol, XLogP of 4.91, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,10-icosafluorodecoxyboronic acid is sourced from PubChem (CID 142730905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).