(Z)-4-(3-bromo-4-fluoroanilino)-3-methylbut-2-enoic acid

C11H11BrFNO2 — CID 103266451

IUPAC(Z)-4-(3-bromo-4-fluoroanilino)-3-methylbut-2-enoic acid
SMILESC/C(=C/C(=O)O)CNc1ccc(F)c(Br)c1
InChIInChI=1S/C11H11BrFNO2/c1-7(4-11(15)16)6-14-8-2-3-10(13)9(12)5-8/h2-5,14H,6H2,1H3,(H,15,16)/b7-4-
InChIKeyVKFFMCXABNMHLA-DAXSKMNVSA-N
MW288.12 g/mol
LogP3.03
Rot. Bonds4

About (Z)-4-(3-bromo-4-fluoroanilino)-3-methylbut-2-enoic acid

(Z)-4-(3-bromo-4-fluoroanilino)-3-methylbut-2-enoic acid (PubChem CID 103266451) has the molecular formula C11H11BrFNO2 and a molecular weight of 288.12 g/mol. Its IUPAC name is (Z)-4-(3-bromo-4-fluoroanilino)-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-(3-bromo-4-fluoroanilino)-3-methylbut-2-enoic acid
PubChem CID103266451
Molecular FormulaC11H11BrFNO2
Molecular Weight288.12 g/mol
Exact Mass287.00
IUPAC Name(Z)-4-(3-bromo-4-fluoroanilino)-3-methylbut-2-enoic acid
SMILESC/C(=C/C(=O)O)CNc1ccc(F)c(Br)c1
InChIInChI=1S/C11H11BrFNO2/c1-7(4-11(15)16)6-14-8-2-3-10(13)9(12)5-8/h2-5,14H,6H2,1H3,(H,15,16)/b7-4-
InChIKeyVKFFMCXABNMHLA-DAXSKMNVSA-N
XLogP3.03
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.12
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (Z)-4-(3-bromo-4-fluoroanilino)-3-methylbut-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-4-(3-bromo-4-methoxyanilino)-3-methylbut-2-enoic acid
CID 103252313
(E)-4-(3-fluoro-4-methoxyanilino)-3-methylbut-2-enoic acid
CID 103237877
(Z)-3-methyl-4-(3,4,5-trifluoroanilino)but-2-enoic acid
CID 103249519
(Z)-4-(3-bromo-4-fluorophenoxy)-3-methylbut-2-enoic acid
CID 83233156
(Z)-4-(2,6-difluoroanilino)-3-methylbut-2-enoic acid
CID 103236519
3-bromo-4-fluoro-N-(3-methylbut-2-enyl)aniline
CID 107900308
2-(3-bromo-4-fluoroanilino)-N-(4-bromophenyl)acetamide
CID 115650334
2-(3-bromo-4-fluoroanilino)-N-methyl-N-propan-2-ylacetamide
CID 104777465
(E)-3-(3-bromo-4-fluorophenyl)but-2-enoic acid
CID 166092218
butyl 2-(3-bromo-4-fluoroanilino)acetate
CID 104777302
3-bromo-4-fluoro-N-propylaniline
CID 104776158
(E)-4-(3-bromo-4-fluoroanilino)-4-oxobut-2-enoic acid
CID 104775663

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(3-bromo-4-fluoroanilino)-3-methylbut-2-enoic acid?
The IUPAC name of (Z)-4-(3-bromo-4-fluoroanilino)-3-methylbut-2-enoic acid (CID 103266451) is (Z)-4-(3-bromo-4-fluoroanilino)-3-methylbut-2-enoic acid.
What is the SMILES notation for (Z)-4-(3-bromo-4-fluoroanilino)-3-methylbut-2-enoic acid?
The canonical SMILES for (Z)-4-(3-bromo-4-fluoroanilino)-3-methylbut-2-enoic acid is C/C(=C/C(=O)O)CNc1ccc(F)c(Br)c1.
What is the InChIKey of (Z)-4-(3-bromo-4-fluoroanilino)-3-methylbut-2-enoic acid?
The InChIKey is VKFFMCXABNMHLA-DAXSKMNVSA-N. The full InChI is InChI=1S/C11H11BrFNO2/c1-7(4-11(15)16)6-14-8-2-3-10(13)9(12)5-8/h2-5,14H,6H2,1H3,(H,15,16)/b7-4-.
What are the key properties of (Z)-4-(3-bromo-4-fluoroanilino)-3-methylbut-2-enoic acid?
(Z)-4-(3-bromo-4-fluoroanilino)-3-methylbut-2-enoic acid has a molecular weight of 288.12 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(3-bromo-4-fluoroanilino)-3-methylbut-2-enoic acid is sourced from PubChem (CID 103266451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).