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

C11H7BrF3NO4 — CID 107335805

IUPAC(E)-4-[3-bromo-4-(trifluoromethoxy)anilino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1ccc(OC(F)(F)F)c(Br)c1
InChIInChI=1S/C11H7BrF3NO4/c12-7-5-6(16-9(17)3-4-10(18)19)1-2-8(7)20-11(13,14)15/h1-5H,(H,16,17)(H,18,19)/b4-3+
InChIKeyBWVNQUMMFMHINP-ONEGZZNKSA-N
MW354.08 g/mol
LogP2.93
Rot. Bonds4

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

(E)-4-[3-bromo-4-(trifluoromethoxy)anilino]-4-oxobut-2-enoic acid (PubChem CID 107335805) has the molecular formula C11H7BrF3NO4 and a molecular weight of 354.08 g/mol. Its IUPAC name is (E)-4-[3-bromo-4-(trifluoromethoxy)anilino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[3-bromo-4-(trifluoromethoxy)anilino]-4-oxobut-2-enoic acid
PubChem CID107335805
Molecular FormulaC11H7BrF3NO4
Molecular Weight354.08 g/mol
Exact Mass352.95
IUPAC Name(E)-4-[3-bromo-4-(trifluoromethoxy)anilino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1ccc(OC(F)(F)F)c(Br)c1
InChIInChI=1S/C11H7BrF3NO4/c12-7-5-6(16-9(17)3-4-10(18)19)1-2-8(7)20-11(13,14)15/h1-5H,(H,16,17)(H,18,19)/b4-3+
InChIKeyBWVNQUMMFMHINP-ONEGZZNKSA-N
XLogP2.93
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.08
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-bromo-4-(trifluoromethoxy)phenyl]carbamic acid
CID 23139549
(E)-4-(3-bromo-4-fluoroanilino)-4-oxobut-2-enoic acid
CID 104775663
(E)-4-oxo-4-[4-(trifluoromethoxy)anilino]but-2-enoic acid
CID 676843
N-[3-bromo-4-(trifluoromethoxy)phenyl]-2-methylprop-2-enamide
CID 175097026
(Z)-4-(4-bromo-3-methoxyanilino)-4-oxobut-2-enoic acid
CID 82036897
3-[[3-bromo-4-(trifluoromethoxy)phenyl]carbamoylamino]propanoic acid
CID 107336642
(Z)-4-(4-bromo-3-methylanilino)-4-oxobut-2-enoic acid
CID 28811119
N-[3-bromo-4-(trifluoromethoxy)phenyl]azetidine-3-carboxamide
CID 107336439
N-[3-bromo-4-(trifluoromethoxy)phenyl]-5-chlorofuran-2-carboxamide
CID 107336561
4-amino-N-[3-bromo-4-(trifluoromethoxy)phenyl]-4-methylpentanamide
CID 107336495
(Z)-4-[3-bromo-4-(trifluoromethoxy)anilino]-2-methylbut-2-enoic acid
CID 107336587
[3-bromo-4-(trifluoromethoxy)phenyl]hydrazine
CID 118818953

Frequently Asked Questions

What is the IUPAC name of (E)-4-[3-bromo-4-(trifluoromethoxy)anilino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[3-bromo-4-(trifluoromethoxy)anilino]-4-oxobut-2-enoic acid (CID 107335805) is (E)-4-[3-bromo-4-(trifluoromethoxy)anilino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[3-bromo-4-(trifluoromethoxy)anilino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[3-bromo-4-(trifluoromethoxy)anilino]-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)Nc1ccc(OC(F)(F)F)c(Br)c1.
What is the InChIKey of (E)-4-[3-bromo-4-(trifluoromethoxy)anilino]-4-oxobut-2-enoic acid?
The InChIKey is BWVNQUMMFMHINP-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H7BrF3NO4/c12-7-5-6(16-9(17)3-4-10(18)19)1-2-8(7)20-11(13,14)15/h1-5H,(H,16,17)(H,18,19)/b4-3+.
What are the key properties of (E)-4-[3-bromo-4-(trifluoromethoxy)anilino]-4-oxobut-2-enoic acid?
(E)-4-[3-bromo-4-(trifluoromethoxy)anilino]-4-oxobut-2-enoic acid has a molecular weight of 354.08 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[3-bromo-4-(trifluoromethoxy)anilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 107335805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).