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

C11H11BrF3NO2 — CID 60790643

IUPAC3-[4-bromo-2-(trifluoromethyl)anilino]butanoic acid
SMILESCC(CC(=O)O)Nc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C11H11BrF3NO2/c1-6(4-10(17)18)16-9-3-2-7(12)5-8(9)11(13,14)15/h2-3,5-6,16H,4H2,1H3,(H,17,18)
InChIKeyDGLNGWXRQAECHW-UHFFFAOYSA-N
MW326.11 g/mol
LogP3.74
Rot. Bonds4

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

3-[4-bromo-2-(trifluoromethyl)anilino]butanoic acid (PubChem CID 60790643) has the molecular formula C11H11BrF3NO2 and a molecular weight of 326.11 g/mol. Its IUPAC name is 3-[4-bromo-2-(trifluoromethyl)anilino]butanoic acid.

Molecular Properties

Compound Name3-[4-bromo-2-(trifluoromethyl)anilino]butanoic acid
PubChem CID60790643
Molecular FormulaC11H11BrF3NO2
Molecular Weight326.11 g/mol
Exact Mass324.99
IUPAC Name3-[4-bromo-2-(trifluoromethyl)anilino]butanoic acid
SMILESCC(CC(=O)O)Nc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C11H11BrF3NO2/c1-6(4-10(17)18)16-9-3-2-7(12)5-8(9)11(13,14)15/h2-3,5-6,16H,4H2,1H3,(H,17,18)
InChIKeyDGLNGWXRQAECHW-UHFFFAOYSA-N
XLogP3.74
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 ≤ 53.74
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]butanoic acid?
The IUPAC name of 3-[4-bromo-2-(trifluoromethyl)anilino]butanoic acid (CID 60790643) is 3-[4-bromo-2-(trifluoromethyl)anilino]butanoic acid.
What is the SMILES notation for 3-[4-bromo-2-(trifluoromethyl)anilino]butanoic acid?
The canonical SMILES for 3-[4-bromo-2-(trifluoromethyl)anilino]butanoic acid is CC(CC(=O)O)Nc1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of 3-[4-bromo-2-(trifluoromethyl)anilino]butanoic acid?
The InChIKey is DGLNGWXRQAECHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF3NO2/c1-6(4-10(17)18)16-9-3-2-7(12)5-8(9)11(13,14)15/h2-3,5-6,16H,4H2,1H3,(H,17,18).
What are the key properties of 3-[4-bromo-2-(trifluoromethyl)anilino]butanoic acid?
3-[4-bromo-2-(trifluoromethyl)anilino]butanoic acid has a molecular weight of 326.11 g/mol, XLogP of 3.74, 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]butanoic acid is sourced from PubChem (CID 60790643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).