3-[4-bromo-N-cyclopropyl-2-(trifluoromethyl)anilino]propanoic acid

C13H13BrF3NO2 — CID 65484775

IUPAC3-[4-bromo-N-cyclopropyl-2-(trifluoromethyl)anilino]propanoic acid
SMILESO=C(O)CCN(c1ccc(Br)cc1C(F)(F)F)C1CC1
InChIInChI=1S/C13H13BrF3NO2/c14-8-1-4-11(10(7-8)13(15,16)17)18(9-2-3-9)6-5-12(19)20/h1,4,7,9H,2-3,5-6H2,(H,19,20)
InChIKeyLEPPMXLXAWMXNG-UHFFFAOYSA-N
MW352.15 g/mol
LogP3.91
Rot. Bonds5

About 3-[4-bromo-N-cyclopropyl-2-(trifluoromethyl)anilino]propanoic acid

3-[4-bromo-N-cyclopropyl-2-(trifluoromethyl)anilino]propanoic acid (PubChem CID 65484775) has the molecular formula C13H13BrF3NO2 and a molecular weight of 352.15 g/mol. Its IUPAC name is 3-[4-bromo-N-cyclopropyl-2-(trifluoromethyl)anilino]propanoic acid.

Molecular Properties

Compound Name3-[4-bromo-N-cyclopropyl-2-(trifluoromethyl)anilino]propanoic acid
PubChem CID65484775
Molecular FormulaC13H13BrF3NO2
Molecular Weight352.15 g/mol
Exact Mass351.01
IUPAC Name3-[4-bromo-N-cyclopropyl-2-(trifluoromethyl)anilino]propanoic acid
SMILESO=C(O)CCN(c1ccc(Br)cc1C(F)(F)F)C1CC1
InChIInChI=1S/C13H13BrF3NO2/c14-8-1-4-11(10(7-8)13(15,16)17)18(9-2-3-9)6-5-12(19)20/h1,4,7,9H,2-3,5-6H2,(H,19,20)
InChIKeyLEPPMXLXAWMXNG-UHFFFAOYSA-N
XLogP3.91
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.15
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[4-bromo-N-cyclopropyl-2-(trifluoromethyl)anilino]propanoic acid?
The IUPAC name of 3-[4-bromo-N-cyclopropyl-2-(trifluoromethyl)anilino]propanoic acid (CID 65484775) is 3-[4-bromo-N-cyclopropyl-2-(trifluoromethyl)anilino]propanoic acid.
What is the SMILES notation for 3-[4-bromo-N-cyclopropyl-2-(trifluoromethyl)anilino]propanoic acid?
The canonical SMILES for 3-[4-bromo-N-cyclopropyl-2-(trifluoromethyl)anilino]propanoic acid is O=C(O)CCN(c1ccc(Br)cc1C(F)(F)F)C1CC1.
What is the InChIKey of 3-[4-bromo-N-cyclopropyl-2-(trifluoromethyl)anilino]propanoic acid?
The InChIKey is LEPPMXLXAWMXNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF3NO2/c14-8-1-4-11(10(7-8)13(15,16)17)18(9-2-3-9)6-5-12(19)20/h1,4,7,9H,2-3,5-6H2,(H,19,20).
What are the key properties of 3-[4-bromo-N-cyclopropyl-2-(trifluoromethyl)anilino]propanoic acid?
3-[4-bromo-N-cyclopropyl-2-(trifluoromethyl)anilino]propanoic acid has a molecular weight of 352.15 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-bromo-N-cyclopropyl-2-(trifluoromethyl)anilino]propanoic acid is sourced from PubChem (CID 65484775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).