3-[4-bromo-2-(trifluoromethyl)anilino]-2-methylpropanoic acid

C11H11BrF3NO2 — CID 60790644

IUPAC3-[4-bromo-2-(trifluoromethyl)anilino]-2-methylpropanoic acid
SMILESCC(CNc1ccc(Br)cc1C(F)(F)F)C(=O)O
InChIInChI=1S/C11H11BrF3NO2/c1-6(10(17)18)5-16-9-3-2-7(12)4-8(9)11(13,14)15/h2-4,6,16H,5H2,1H3,(H,17,18)
InChIKeyFNTZSJPODDDJCG-UHFFFAOYSA-N
MW326.11 g/mol
LogP3.60
Rot. Bonds4

About 3-[4-bromo-2-(trifluoromethyl)anilino]-2-methylpropanoic acid

3-[4-bromo-2-(trifluoromethyl)anilino]-2-methylpropanoic acid (PubChem CID 60790644) has the molecular formula C11H11BrF3NO2 and a molecular weight of 326.11 g/mol. Its IUPAC name is 3-[4-bromo-2-(trifluoromethyl)anilino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4-bromo-2-(trifluoromethyl)anilino]-2-methylpropanoic acid
PubChem CID60790644
Molecular FormulaC11H11BrF3NO2
Molecular Weight326.11 g/mol
Exact Mass324.99
IUPAC Name3-[4-bromo-2-(trifluoromethyl)anilino]-2-methylpropanoic acid
SMILESCC(CNc1ccc(Br)cc1C(F)(F)F)C(=O)O
InChIInChI=1S/C11H11BrF3NO2/c1-6(10(17)18)5-16-9-3-2-7(12)4-8(9)11(13,14)15/h2-4,6,16H,5H2,1H3,(H,17,18)
InChIKeyFNTZSJPODDDJCG-UHFFFAOYSA-N
XLogP3.60
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.11
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[4-bromo-2-(trifluoromethyl)anilino]-2-methylpropanoic acid?
The IUPAC name of 3-[4-bromo-2-(trifluoromethyl)anilino]-2-methylpropanoic acid (CID 60790644) is 3-[4-bromo-2-(trifluoromethyl)anilino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[4-bromo-2-(trifluoromethyl)anilino]-2-methylpropanoic acid?
The canonical SMILES for 3-[4-bromo-2-(trifluoromethyl)anilino]-2-methylpropanoic acid is CC(CNc1ccc(Br)cc1C(F)(F)F)C(=O)O.
What is the InChIKey of 3-[4-bromo-2-(trifluoromethyl)anilino]-2-methylpropanoic acid?
The InChIKey is FNTZSJPODDDJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF3NO2/c1-6(10(17)18)5-16-9-3-2-7(12)4-8(9)11(13,14)15/h2-4,6,16H,5H2,1H3,(H,17,18).
What are the key properties of 3-[4-bromo-2-(trifluoromethyl)anilino]-2-methylpropanoic acid?
3-[4-bromo-2-(trifluoromethyl)anilino]-2-methylpropanoic acid has a molecular weight of 326.11 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-bromo-2-(trifluoromethyl)anilino]-2-methylpropanoic acid is sourced from PubChem (CID 60790644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).