(E)-4-[4-bromo-3-(trifluoromethyl)anilino]-4-oxobut-2-enoic acid

C11H7BrF3NO3 — CID 60650311

IUPAC(E)-4-[4-bromo-3-(trifluoromethyl)anilino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C11H7BrF3NO3/c12-8-2-1-6(5-7(8)11(13,14)15)16-9(17)3-4-10(18)19/h1-5H,(H,16,17)(H,18,19)/b4-3+
InChIKeyWELZKWGORRRYSU-ONEGZZNKSA-N
MW338.08 g/mol
LogP3.05
Rot. Bonds3

About (E)-4-[4-bromo-3-(trifluoromethyl)anilino]-4-oxobut-2-enoic acid

(E)-4-[4-bromo-3-(trifluoromethyl)anilino]-4-oxobut-2-enoic acid (PubChem CID 60650311) has the molecular formula C11H7BrF3NO3 and a molecular weight of 338.08 g/mol. Its IUPAC name is (E)-4-[4-bromo-3-(trifluoromethyl)anilino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[4-bromo-3-(trifluoromethyl)anilino]-4-oxobut-2-enoic acid
PubChem CID60650311
Molecular FormulaC11H7BrF3NO3
Molecular Weight338.08 g/mol
Exact Mass336.96
IUPAC Name(E)-4-[4-bromo-3-(trifluoromethyl)anilino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C11H7BrF3NO3/c12-8-2-1-6(5-7(8)11(13,14)15)16-9(17)3-4-10(18)19/h1-5H,(H,16,17)(H,18,19)/b4-3+
InChIKeyWELZKWGORRRYSU-ONEGZZNKSA-N
XLogP3.05
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.08
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-bromo-3-(trifluoromethyl)anilino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[4-bromo-3-(trifluoromethyl)anilino]-4-oxobut-2-enoic acid (CID 60650311) is (E)-4-[4-bromo-3-(trifluoromethyl)anilino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[4-bromo-3-(trifluoromethyl)anilino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[4-bromo-3-(trifluoromethyl)anilino]-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)Nc1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of (E)-4-[4-bromo-3-(trifluoromethyl)anilino]-4-oxobut-2-enoic acid?
The InChIKey is WELZKWGORRRYSU-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H7BrF3NO3/c12-8-2-1-6(5-7(8)11(13,14)15)16-9(17)3-4-10(18)19/h1-5H,(H,16,17)(H,18,19)/b4-3+.
What are the key properties of (E)-4-[4-bromo-3-(trifluoromethyl)anilino]-4-oxobut-2-enoic acid?
(E)-4-[4-bromo-3-(trifluoromethyl)anilino]-4-oxobut-2-enoic acid has a molecular weight of 338.08 g/mol, XLogP of 3.05, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-bromo-3-(trifluoromethyl)anilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 60650311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).