(3,5-difluoro-2-formyl-4-methylphenyl)boronic acid

C8H7BF2O3 — CID 155293780

IUPAC(3,5-difluoro-2-formyl-4-methylphenyl)boronic acid
SMILESCc1c(F)cc(B(O)O)c(C=O)c1F
InChIInChI=1S/C8H7BF2O3/c1-4-7(10)2-6(9(13)14)5(3-12)8(4)11/h2-3,13-14H,1H3
InChIKeyHVKXGPWIEWMQQZ-UHFFFAOYSA-N
MW199.95 g/mol
LogP-0.23
Rot. Bonds2

About (3,5-difluoro-2-formyl-4-methylphenyl)boronic acid

(3,5-difluoro-2-formyl-4-methylphenyl)boronic acid (PubChem CID 155293780) has the molecular formula C8H7BF2O3 and a molecular weight of 199.95 g/mol. Its IUPAC name is (3,5-difluoro-2-formyl-4-methylphenyl)boronic acid.

Molecular Properties

Compound Name(3,5-difluoro-2-formyl-4-methylphenyl)boronic acid
PubChem CID155293780
Molecular FormulaC8H7BF2O3
Molecular Weight199.95 g/mol
Exact Mass200.05
IUPAC Name(3,5-difluoro-2-formyl-4-methylphenyl)boronic acid
SMILESCc1c(F)cc(B(O)O)c(C=O)c1F
InChIInChI=1S/C8H7BF2O3/c1-4-7(10)2-6(9(13)14)5(3-12)8(4)11/h2-3,13-14H,1H3
InChIKeyHVKXGPWIEWMQQZ-UHFFFAOYSA-N
XLogP-0.23
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.95
LogP ≤ 5-0.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,5-difluoro-2-formyl-4-methylphenyl)boronic acid?
The IUPAC name of (3,5-difluoro-2-formyl-4-methylphenyl)boronic acid (CID 155293780) is (3,5-difluoro-2-formyl-4-methylphenyl)boronic acid.
What is the SMILES notation for (3,5-difluoro-2-formyl-4-methylphenyl)boronic acid?
The canonical SMILES for (3,5-difluoro-2-formyl-4-methylphenyl)boronic acid is Cc1c(F)cc(B(O)O)c(C=O)c1F.
What is the InChIKey of (3,5-difluoro-2-formyl-4-methylphenyl)boronic acid?
The InChIKey is HVKXGPWIEWMQQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BF2O3/c1-4-7(10)2-6(9(13)14)5(3-12)8(4)11/h2-3,13-14H,1H3.
What are the key properties of (3,5-difluoro-2-formyl-4-methylphenyl)boronic acid?
(3,5-difluoro-2-formyl-4-methylphenyl)boronic acid has a molecular weight of 199.95 g/mol, XLogP of -0.23, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-difluoro-2-formyl-4-methylphenyl)boronic acid is sourced from PubChem (CID 155293780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).