(E)-4-(3-fluoro-2-methylanilino)but-2-enoic acid

C11H12FNO2 — CID 103243627

IUPAC(E)-4-(3-fluoro-2-methylanilino)but-2-enoic acid
SMILESCc1c(F)cccc1NC/C=C/C(=O)O
InChIInChI=1S/C11H12FNO2/c1-8-9(12)4-2-5-10(8)13-7-3-6-11(14)15/h2-6,13H,7H2,1H3,(H,14,15)/b6-3+
InChIKeyVFACMDMKDPCRMZ-ZZXKWVIFSA-N
MW209.22 g/mol
LogP2.19
Rot. Bonds4

About (E)-4-(3-fluoro-2-methylanilino)but-2-enoic acid

(E)-4-(3-fluoro-2-methylanilino)but-2-enoic acid (PubChem CID 103243627) has the molecular formula C11H12FNO2 and a molecular weight of 209.22 g/mol. Its IUPAC name is (E)-4-(3-fluoro-2-methylanilino)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(3-fluoro-2-methylanilino)but-2-enoic acid
PubChem CID103243627
Molecular FormulaC11H12FNO2
Molecular Weight209.22 g/mol
Exact Mass209.09
IUPAC Name(E)-4-(3-fluoro-2-methylanilino)but-2-enoic acid
SMILESCc1c(F)cccc1NC/C=C/C(=O)O
InChIInChI=1S/C11H12FNO2/c1-8-9(12)4-2-5-10(8)13-7-3-6-11(14)15/h2-6,13H,7H2,1H3,(H,14,15)/b6-3+
InChIKeyVFACMDMKDPCRMZ-ZZXKWVIFSA-N
XLogP2.19
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.22
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-4-(3-fluoro-2-methylanilino)but-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-(2,3-dimethylanilino)but-2-enoic acid
CID 103234805
(Z)-4-(3-fluoro-2-methylanilino)-2-methylbut-2-enoic acid
CID 103243617
(E)-4-[2-(dimethylamino)anilino]but-2-enoic acid
CID 106760146
(E)-4-[2-(difluoromethylsulfanyl)anilino]but-2-enoic acid
CID 103232604
2-acetamido-3-(3-fluoro-2-methylanilino)propanoic acid
CID 64583072
(E)-4-(4-bromo-2-methylanilino)but-2-enoic acid
CID 103232295
5-[(3-fluoro-2-methylanilino)methyl]-1,2-oxazole-4-carboxylic acid
CID 112753499
ethyl (E)-4-(2,6-difluoroanilino)but-2-enoate
CID 80547498
3-(3-fluoro-2-methylanilino)-N-propan-2-ylpropanamide
CID 62623240
3-amino-N-(3-fluoro-2-methylphenyl)-3-methylbutanamide
CID 64678036
N-(3-fluoro-2-methylphenyl)formamide
CID 45090567
(E)-4-[(3-bromoquinolin-8-yl)amino]but-2-enoic acid
CID 103267533

Frequently Asked Questions

What is the IUPAC name of (E)-4-(3-fluoro-2-methylanilino)but-2-enoic acid?
The IUPAC name of (E)-4-(3-fluoro-2-methylanilino)but-2-enoic acid (CID 103243627) is (E)-4-(3-fluoro-2-methylanilino)but-2-enoic acid.
What is the SMILES notation for (E)-4-(3-fluoro-2-methylanilino)but-2-enoic acid?
The canonical SMILES for (E)-4-(3-fluoro-2-methylanilino)but-2-enoic acid is Cc1c(F)cccc1NC/C=C/C(=O)O.
What is the InChIKey of (E)-4-(3-fluoro-2-methylanilino)but-2-enoic acid?
The InChIKey is VFACMDMKDPCRMZ-ZZXKWVIFSA-N. The full InChI is InChI=1S/C11H12FNO2/c1-8-9(12)4-2-5-10(8)13-7-3-6-11(14)15/h2-6,13H,7H2,1H3,(H,14,15)/b6-3+.
What are the key properties of (E)-4-(3-fluoro-2-methylanilino)but-2-enoic acid?
(E)-4-(3-fluoro-2-methylanilino)but-2-enoic acid has a molecular weight of 209.22 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3-fluoro-2-methylanilino)but-2-enoic acid is sourced from PubChem (CID 103243627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).