3-[2-bromo-5-(trifluoromethyl)anilino]butanoic acid

C11H11BrF3NO2 — CID 114042821

IUPAC3-[2-bromo-5-(trifluoromethyl)anilino]butanoic acid
SMILESCC(CC(=O)O)Nc1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C11H11BrF3NO2/c1-6(4-10(17)18)16-9-5-7(11(13,14)15)2-3-8(9)12/h2-3,5-6,16H,4H2,1H3,(H,17,18)
InChIKeyINEZUVJRUMBKEB-UHFFFAOYSA-N
MW326.11 g/mol
LogP3.74
Rot. Bonds4

About 3-[2-bromo-5-(trifluoromethyl)anilino]butanoic acid

3-[2-bromo-5-(trifluoromethyl)anilino]butanoic acid (PubChem CID 114042821) has the molecular formula C11H11BrF3NO2 and a molecular weight of 326.11 g/mol. Its IUPAC name is 3-[2-bromo-5-(trifluoromethyl)anilino]butanoic acid.

Molecular Properties

Compound Name3-[2-bromo-5-(trifluoromethyl)anilino]butanoic acid
PubChem CID114042821
Molecular FormulaC11H11BrF3NO2
Molecular Weight326.11 g/mol
Exact Mass324.99
IUPAC Name3-[2-bromo-5-(trifluoromethyl)anilino]butanoic acid
SMILESCC(CC(=O)O)Nc1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C11H11BrF3NO2/c1-6(4-10(17)18)16-9-5-7(11(13,14)15)2-3-8(9)12/h2-3,5-6,16H,4H2,1H3,(H,17,18)
InChIKeyINEZUVJRUMBKEB-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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Related Compounds

3-[2-methyl-5-(trifluoromethyl)anilino]butanoic acid
CID 66480950
3-[2-chloro-4-(trifluoromethyl)anilino]butanoic acid
CID 55234535
N-[2-bromo-5-(trifluoromethyl)phenyl]-4-methylpentanamide
CID 114042936
3-(5-bromo-2-fluoroanilino)butanoic acid
CID 43555615
2-acetamido-N-[2-bromo-5-(trifluoromethyl)phenyl]acetamide
CID 114042935
(3R)-3-[2-bromo-6-nitro-4-(trifluoromethyl)anilino]butanoic acid
CID 121271765
2-(butan-2-ylamino)-5-(trifluoromethyl)benzoic acid
CID 62711635
4-(2-bromo-5-fluoroanilino)pentanoic acid
CID 107633429
3-[3-[3-(trifluoromethyl)phenyl]butanoylamino]butanoic acid
CID 119221372
3-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
CID 43240869
3-[3-[4-(trifluoromethyl)phenyl]butanoylamino]butanoic acid
CID 119221603
2-bromo-N-(4-methylpentyl)-5-(trifluoromethyl)aniline
CID 114042779

Frequently Asked Questions

What is the IUPAC name of 3-[2-bromo-5-(trifluoromethyl)anilino]butanoic acid?
The IUPAC name of 3-[2-bromo-5-(trifluoromethyl)anilino]butanoic acid (CID 114042821) is 3-[2-bromo-5-(trifluoromethyl)anilino]butanoic acid.
What is the SMILES notation for 3-[2-bromo-5-(trifluoromethyl)anilino]butanoic acid?
The canonical SMILES for 3-[2-bromo-5-(trifluoromethyl)anilino]butanoic acid is CC(CC(=O)O)Nc1cc(C(F)(F)F)ccc1Br.
What is the InChIKey of 3-[2-bromo-5-(trifluoromethyl)anilino]butanoic acid?
The InChIKey is INEZUVJRUMBKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF3NO2/c1-6(4-10(17)18)16-9-5-7(11(13,14)15)2-3-8(9)12/h2-3,5-6,16H,4H2,1H3,(H,17,18).
What are the key properties of 3-[2-bromo-5-(trifluoromethyl)anilino]butanoic acid?
3-[2-bromo-5-(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-[2-bromo-5-(trifluoromethyl)anilino]butanoic acid is sourced from PubChem (CID 114042821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).