(2,3,4,6-tetrafluoro-5-methoxycarbonylphenyl)boronic acid

C8H5BF4O4 — CID 143748431

IUPAC(2,3,4,6-tetrafluoro-5-methoxycarbonylphenyl)boronic acid
SMILESCOC(=O)c1c(F)c(F)c(F)c(B(O)O)c1F
InChIInChI=1S/C8H5BF4O4/c1-17-8(14)2-4(10)3(9(15)16)6(12)7(13)5(2)11/h15-16H,1H3
InChIKeyLGHAHRKTIHIMGZ-UHFFFAOYSA-N
MW251.93 g/mol
LogP-0.29
Rot. Bonds2

About (2,3,4,6-tetrafluoro-5-methoxycarbonylphenyl)boronic acid

(2,3,4,6-tetrafluoro-5-methoxycarbonylphenyl)boronic acid (PubChem CID 143748431) has the molecular formula C8H5BF4O4 and a molecular weight of 251.93 g/mol. Its IUPAC name is (2,3,4,6-tetrafluoro-5-methoxycarbonylphenyl)boronic acid.

Molecular Properties

Compound Name(2,3,4,6-tetrafluoro-5-methoxycarbonylphenyl)boronic acid
PubChem CID143748431
Molecular FormulaC8H5BF4O4
Molecular Weight251.93 g/mol
Exact Mass252.02
IUPAC Name(2,3,4,6-tetrafluoro-5-methoxycarbonylphenyl)boronic acid
SMILESCOC(=O)c1c(F)c(F)c(F)c(B(O)O)c1F
InChIInChI=1S/C8H5BF4O4/c1-17-8(14)2-4(10)3(9(15)16)6(12)7(13)5(2)11/h15-16H,1H3
InChIKeyLGHAHRKTIHIMGZ-UHFFFAOYSA-N
XLogP-0.29
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.93
LogP ≤ 5-0.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (2,3,4,6-tetrafluoro-5-methoxycarbonylphenyl)boronic 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 (2,3,4,6-tetrafluoro-5-methoxycarbonylphenyl)boronic acid?
The IUPAC name of (2,3,4,6-tetrafluoro-5-methoxycarbonylphenyl)boronic acid (CID 143748431) is (2,3,4,6-tetrafluoro-5-methoxycarbonylphenyl)boronic acid.
What is the SMILES notation for (2,3,4,6-tetrafluoro-5-methoxycarbonylphenyl)boronic acid?
The canonical SMILES for (2,3,4,6-tetrafluoro-5-methoxycarbonylphenyl)boronic acid is COC(=O)c1c(F)c(F)c(F)c(B(O)O)c1F.
What is the InChIKey of (2,3,4,6-tetrafluoro-5-methoxycarbonylphenyl)boronic acid?
The InChIKey is LGHAHRKTIHIMGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BF4O4/c1-17-8(14)2-4(10)3(9(15)16)6(12)7(13)5(2)11/h15-16H,1H3.
What are the key properties of (2,3,4,6-tetrafluoro-5-methoxycarbonylphenyl)boronic acid?
(2,3,4,6-tetrafluoro-5-methoxycarbonylphenyl)boronic acid has a molecular weight of 251.93 g/mol, XLogP of -0.29, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,6-tetrafluoro-5-methoxycarbonylphenyl)boronic acid is sourced from PubChem (CID 143748431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).