(E)-4-(3-bromo-4-fluoroanilino)-4-oxobut-2-enoic acid

C10H7BrFNO3 — CID 104775663

IUPAC(E)-4-(3-bromo-4-fluoroanilino)-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1ccc(F)c(Br)c1
InChIInChI=1S/C10H7BrFNO3/c11-7-5-6(1-2-8(7)12)13-9(14)3-4-10(15)16/h1-5H,(H,13,14)(H,15,16)/b4-3+
InChIKeySUTILOREXXWLLW-ONEGZZNKSA-N
MW288.07 g/mol
LogP2.17
Rot. Bonds3

About (E)-4-(3-bromo-4-fluoroanilino)-4-oxobut-2-enoic acid

(E)-4-(3-bromo-4-fluoroanilino)-4-oxobut-2-enoic acid (PubChem CID 104775663) has the molecular formula C10H7BrFNO3 and a molecular weight of 288.07 g/mol. Its IUPAC name is (E)-4-(3-bromo-4-fluoroanilino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(3-bromo-4-fluoroanilino)-4-oxobut-2-enoic acid
PubChem CID104775663
Molecular FormulaC10H7BrFNO3
Molecular Weight288.07 g/mol
Exact Mass286.96
IUPAC Name(E)-4-(3-bromo-4-fluoroanilino)-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1ccc(F)c(Br)c1
InChIInChI=1S/C10H7BrFNO3/c11-7-5-6(1-2-8(7)12)13-9(14)3-4-10(15)16/h1-5H,(H,13,14)(H,15,16)/b4-3+
InChIKeySUTILOREXXWLLW-ONEGZZNKSA-N
XLogP2.17
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.07
LogP ≤ 52.17
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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Related Compounds

(Z)-4-(4-bromo-3-methylanilino)-4-oxobut-2-enoic acid
CID 28811119
(E)-4-[3-bromo-4-(trifluoromethoxy)anilino]-4-oxobut-2-enoic acid
CID 107335805
4-[(4-bromo-3-fluorophenyl)carbamoylamino]-4-oxobut-2-enoic acid
CID 77069396
(Z)-4-(4-bromo-3-methoxyanilino)-4-oxobut-2-enoic acid
CID 82036897
4-(3-bromoanilino)-4-oxobut-2-enoic acid
CID 708585
sodium;4-(4-chloroanilino)-4-oxobut-2-enoic acid;hydride
CID 173448641
(Z)-4-[3-[[(Z)-3-carboxyprop-2-enoyl]amino]anilino]-4-oxobut-2-enoic acid;hydroiodide
CID 87259063
4-[4-(4-chlorophenyl)anilino]-4-oxobut-2-enoic acid
CID 745490
methyl N-(3-bromo-4-fluorophenyl)carbamate
CID 115661421
(Z)-4-(3-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenylamino)-4-oxobut-2-enoic acid
CID 70362896
4-(naphthalen-2-ylamino)-4-oxobut-2-enoic acid
CID 740391
4-(3-fluoro-5-methylanilino)-4-oxobut-2-enoic acid
CID 79049167

Frequently Asked Questions

What is the IUPAC name of (E)-4-(3-bromo-4-fluoroanilino)-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-(3-bromo-4-fluoroanilino)-4-oxobut-2-enoic acid (CID 104775663) is (E)-4-(3-bromo-4-fluoroanilino)-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-(3-bromo-4-fluoroanilino)-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-(3-bromo-4-fluoroanilino)-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)Nc1ccc(F)c(Br)c1.
What is the InChIKey of (E)-4-(3-bromo-4-fluoroanilino)-4-oxobut-2-enoic acid?
The InChIKey is SUTILOREXXWLLW-ONEGZZNKSA-N. The full InChI is InChI=1S/C10H7BrFNO3/c11-7-5-6(1-2-8(7)12)13-9(14)3-4-10(15)16/h1-5H,(H,13,14)(H,15,16)/b4-3+.
What are the key properties of (E)-4-(3-bromo-4-fluoroanilino)-4-oxobut-2-enoic acid?
(E)-4-(3-bromo-4-fluoroanilino)-4-oxobut-2-enoic acid has a molecular weight of 288.07 g/mol, XLogP of 2.17, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3-bromo-4-fluoroanilino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 104775663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).