2-[5-bromo-2-(trifluoromethyl)anilino]-2-cyclopropylpropanoic acid

C13H13BrF3NO2 — CID 107285545

IUPAC2-[5-bromo-2-(trifluoromethyl)anilino]-2-cyclopropylpropanoic acid
SMILESCC(Nc1cc(Br)ccc1C(F)(F)F)(C(=O)O)C1CC1
InChIInChI=1S/C13H13BrF3NO2/c1-12(11(19)20,7-2-3-7)18-10-6-8(14)4-5-9(10)13(15,16)17/h4-7,18H,2-3H2,1H3,(H,19,20)
InChIKeyQUHYYAFEAMZYHV-UHFFFAOYSA-N
MW352.15 g/mol
LogP4.13
Rot. Bonds4

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

2-[5-bromo-2-(trifluoromethyl)anilino]-2-cyclopropylpropanoic acid (PubChem CID 107285545) has the molecular formula C13H13BrF3NO2 and a molecular weight of 352.15 g/mol. Its IUPAC name is 2-[5-bromo-2-(trifluoromethyl)anilino]-2-cyclopropylpropanoic acid.

Molecular Properties

Compound Name2-[5-bromo-2-(trifluoromethyl)anilino]-2-cyclopropylpropanoic acid
PubChem CID107285545
Molecular FormulaC13H13BrF3NO2
Molecular Weight352.15 g/mol
Exact Mass351.01
IUPAC Name2-[5-bromo-2-(trifluoromethyl)anilino]-2-cyclopropylpropanoic acid
SMILESCC(Nc1cc(Br)ccc1C(F)(F)F)(C(=O)O)C1CC1
InChIInChI=1S/C13H13BrF3NO2/c1-12(11(19)20,7-2-3-7)18-10-6-8(14)4-5-9(10)13(15,16)17/h4-7,18H,2-3H2,1H3,(H,19,20)
InChIKeyQUHYYAFEAMZYHV-UHFFFAOYSA-N
XLogP4.13
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.15
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-2-(trifluoromethyl)anilino]-2-cyclopropylpropanoic acid?
The IUPAC name of 2-[5-bromo-2-(trifluoromethyl)anilino]-2-cyclopropylpropanoic acid (CID 107285545) is 2-[5-bromo-2-(trifluoromethyl)anilino]-2-cyclopropylpropanoic acid.
What is the SMILES notation for 2-[5-bromo-2-(trifluoromethyl)anilino]-2-cyclopropylpropanoic acid?
The canonical SMILES for 2-[5-bromo-2-(trifluoromethyl)anilino]-2-cyclopropylpropanoic acid is CC(Nc1cc(Br)ccc1C(F)(F)F)(C(=O)O)C1CC1.
What is the InChIKey of 2-[5-bromo-2-(trifluoromethyl)anilino]-2-cyclopropylpropanoic acid?
The InChIKey is QUHYYAFEAMZYHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF3NO2/c1-12(11(19)20,7-2-3-7)18-10-6-8(14)4-5-9(10)13(15,16)17/h4-7,18H,2-3H2,1H3,(H,19,20).
What are the key properties of 2-[5-bromo-2-(trifluoromethyl)anilino]-2-cyclopropylpropanoic acid?
2-[5-bromo-2-(trifluoromethyl)anilino]-2-cyclopropylpropanoic acid has a molecular weight of 352.15 g/mol, XLogP of 4.13, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-2-(trifluoromethyl)anilino]-2-cyclopropylpropanoic acid is sourced from PubChem (CID 107285545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).