[5-chloro-2-methyl-4-(trifluoromethyl)phenyl]boronic acid

C8H7BClF3O2 — CID 46738894

IUPAC[5-chloro-2-methyl-4-(trifluoromethyl)phenyl]boronic acid
SMILESCc1cc(C(F)(F)F)c(Cl)cc1B(O)O
InChIInChI=1S/C8H7BClF3O2/c1-4-2-5(8(11,12)13)7(10)3-6(4)9(14)15/h2-3,14-15H,1H3
InChIKeyWIXOOBHBVKOORA-UHFFFAOYSA-N
MW238.40 g/mol
LogP1.35
Rot. Bonds1

About [5-chloro-2-methyl-4-(trifluoromethyl)phenyl]boronic acid

[5-chloro-2-methyl-4-(trifluoromethyl)phenyl]boronic acid (PubChem CID 46738894) has the molecular formula C8H7BClF3O2 and a molecular weight of 238.40 g/mol. Its IUPAC name is [5-chloro-2-methyl-4-(trifluoromethyl)phenyl]boronic acid.

Molecular Properties

Compound Name[5-chloro-2-methyl-4-(trifluoromethyl)phenyl]boronic acid
PubChem CID46738894
Molecular FormulaC8H7BClF3O2
Molecular Weight238.40 g/mol
Exact Mass238.02
IUPAC Name[5-chloro-2-methyl-4-(trifluoromethyl)phenyl]boronic acid
SMILESCc1cc(C(F)(F)F)c(Cl)cc1B(O)O
InChIInChI=1S/C8H7BClF3O2/c1-4-2-5(8(11,12)13)7(10)3-6(4)9(14)15/h2-3,14-15H,1H3
InChIKeyWIXOOBHBVKOORA-UHFFFAOYSA-N
XLogP1.35
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.40
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-methyl-4-(trifluoromethyl)phenyl]boronic acid?
The IUPAC name of [5-chloro-2-methyl-4-(trifluoromethyl)phenyl]boronic acid (CID 46738894) is [5-chloro-2-methyl-4-(trifluoromethyl)phenyl]boronic acid.
What is the SMILES notation for [5-chloro-2-methyl-4-(trifluoromethyl)phenyl]boronic acid?
The canonical SMILES for [5-chloro-2-methyl-4-(trifluoromethyl)phenyl]boronic acid is Cc1cc(C(F)(F)F)c(Cl)cc1B(O)O.
What is the InChIKey of [5-chloro-2-methyl-4-(trifluoromethyl)phenyl]boronic acid?
The InChIKey is WIXOOBHBVKOORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BClF3O2/c1-4-2-5(8(11,12)13)7(10)3-6(4)9(14)15/h2-3,14-15H,1H3.
What are the key properties of [5-chloro-2-methyl-4-(trifluoromethyl)phenyl]boronic acid?
[5-chloro-2-methyl-4-(trifluoromethyl)phenyl]boronic acid has a molecular weight of 238.40 g/mol, XLogP of 1.35, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-2-methyl-4-(trifluoromethyl)phenyl]boronic acid is sourced from PubChem (CID 46738894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).