(Z)-4-(2-fluoro-5-methylanilino)-2-methylbut-2-enoic acid

C12H14FNO2 — CID 103236583

IUPAC(Z)-4-(2-fluoro-5-methylanilino)-2-methylbut-2-enoic acid
SMILESC/C(=C/CNc1cc(C)ccc1F)C(=O)O
InChIInChI=1S/C12H14FNO2/c1-8-3-4-10(13)11(7-8)14-6-5-9(2)12(15)16/h3-5,7,14H,6H2,1-2H3,(H,15,16)/b9-5-
InChIKeyNWPYWRLOHCYLIU-UITAMQMPSA-N
MW223.25 g/mol
LogP2.58
Rot. Bonds4

About (Z)-4-(2-fluoro-5-methylanilino)-2-methylbut-2-enoic acid

(Z)-4-(2-fluoro-5-methylanilino)-2-methylbut-2-enoic acid (PubChem CID 103236583) has the molecular formula C12H14FNO2 and a molecular weight of 223.25 g/mol. Its IUPAC name is (Z)-4-(2-fluoro-5-methylanilino)-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-(2-fluoro-5-methylanilino)-2-methylbut-2-enoic acid
PubChem CID103236583
Molecular FormulaC12H14FNO2
Molecular Weight223.25 g/mol
Exact Mass223.10
IUPAC Name(Z)-4-(2-fluoro-5-methylanilino)-2-methylbut-2-enoic acid
SMILESC/C(=C/CNc1cc(C)ccc1F)C(=O)O
InChIInChI=1S/C12H14FNO2/c1-8-3-4-10(13)11(7-8)14-6-5-9(2)12(15)16/h3-5,7,14H,6H2,1-2H3,(H,15,16)/b9-5-
InChIKeyNWPYWRLOHCYLIU-UITAMQMPSA-N
XLogP2.58
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.25
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (Z)-4-(2-fluoro-5-methylanilino)-2-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

(Z)-2-methyl-4-(2,4,5-trifluoroanilino)but-2-enoic acid
CID 103249547
(Z)-4-(4-fluoro-3-methylanilino)-2-methylbut-2-enoic acid
CID 103249416
(Z)-2-methyl-4-(2,3,5-trifluoroanilino)but-2-enoic acid
CID 103249627
(Z)-2-methyl-4-(2,3,5,6-tetrafluoroanilino)but-2-enoic acid
CID 107645220
(Z)-4-(3-cyano-4-fluoroanilino)-2-methylbut-2-enoic acid
CID 103247888
(Z)-4-(2,3-dimethylanilino)-2-methylbut-2-enoic acid
CID 103234797
(Z)-4-[4-bromo-2-(trifluoromethyl)anilino]-2-methylbut-2-enoic acid
CID 103239531
2-fluoro-N-[(2-fluoro-5-methylphenyl)methyl]-5-methylaniline
CID 114053781
(Z)-2-methyl-4-[(4-methylphenyl)methylamino]but-2-enoic acid
CID 103236153
N-carbamoyl-2-(2-fluoro-5-methylanilino)acetamide
CID 28879433
4-(2-fluoro-5-methylanilino)-4-oxobutanoic acid
CID 6470807
N-[2-[(2-fluoro-5-methylanilino)methyl]thiophen-3-yl]acetamide
CID 66384913

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(2-fluoro-5-methylanilino)-2-methylbut-2-enoic acid?
The IUPAC name of (Z)-4-(2-fluoro-5-methylanilino)-2-methylbut-2-enoic acid (CID 103236583) is (Z)-4-(2-fluoro-5-methylanilino)-2-methylbut-2-enoic acid.
What is the SMILES notation for (Z)-4-(2-fluoro-5-methylanilino)-2-methylbut-2-enoic acid?
The canonical SMILES for (Z)-4-(2-fluoro-5-methylanilino)-2-methylbut-2-enoic acid is C/C(=C/CNc1cc(C)ccc1F)C(=O)O.
What is the InChIKey of (Z)-4-(2-fluoro-5-methylanilino)-2-methylbut-2-enoic acid?
The InChIKey is NWPYWRLOHCYLIU-UITAMQMPSA-N. The full InChI is InChI=1S/C12H14FNO2/c1-8-3-4-10(13)11(7-8)14-6-5-9(2)12(15)16/h3-5,7,14H,6H2,1-2H3,(H,15,16)/b9-5-.
What are the key properties of (Z)-4-(2-fluoro-5-methylanilino)-2-methylbut-2-enoic acid?
(Z)-4-(2-fluoro-5-methylanilino)-2-methylbut-2-enoic acid has a molecular weight of 223.25 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(2-fluoro-5-methylanilino)-2-methylbut-2-enoic acid is sourced from PubChem (CID 103236583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).