4-(2,2-difluoroethylamino)-3-methylbut-2-enoic acid

C7H11F2NO2 — CID 103260421

IUPAC4-(2,2-difluoroethylamino)-3-methylbut-2-enoic acid
SMILESCC(=CC(=O)O)CNCC(F)F
InChIInChI=1S/C7H11F2NO2/c1-5(2-7(11)12)3-10-4-6(8)9/h2,6,10H,3-4H2,1H3,(H,11,12)
InChIKeyHMCRRSSFRHNPIW-UHFFFAOYSA-N
MW179.17 g/mol
LogP0.87
Rot. Bonds5

About 4-(2,2-difluoroethylamino)-3-methylbut-2-enoic acid

4-(2,2-difluoroethylamino)-3-methylbut-2-enoic acid (PubChem CID 103260421) has the molecular formula C7H11F2NO2 and a molecular weight of 179.17 g/mol. Its IUPAC name is 4-(2,2-difluoroethylamino)-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-(2,2-difluoroethylamino)-3-methylbut-2-enoic acid
PubChem CID103260421
Molecular FormulaC7H11F2NO2
Molecular Weight179.17 g/mol
Exact Mass179.08
IUPAC Name4-(2,2-difluoroethylamino)-3-methylbut-2-enoic acid
SMILESCC(=CC(=O)O)CNCC(F)F
InChIInChI=1S/C7H11F2NO2/c1-5(2-7(11)12)3-10-4-6(8)9/h2,6,10H,3-4H2,1H3,(H,11,12)
InChIKeyHMCRRSSFRHNPIW-UHFFFAOYSA-N
XLogP0.87
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.17
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(2,2-difluoroethylamino)-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-fluoropropylamino)but-2-enoic acid
CID 89541884
4-(3-Fluoropropylamino)but-2-enoic acid
CID 173508108
3-Methyl-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid
CID 77005830
4-[Ethyl(2,2,2-trifluoroethyl)amino]-3-methylbut-2-enoic acid
CID 77005976
3-Methyl-4-[propyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid
CID 77006023
3-Methyl-4-[methyl(3,3,3-trifluoropropyl)amino]but-2-enoic acid
CID 77073398
2-Methyl-4-(2,2,2-trifluoroethylamino)but-2-enoic acid
CID 103235293
(E)-4-(2,2,2-trifluoroethylamino)but-2-enoic acid
CID 103235306
3-Methyl-4-(2,2,2-trifluoroethylamino)but-2-enoic acid
CID 103235308
2-Methyl-4-(3,3,3-trifluoropropylamino)but-2-enoic acid
CID 103250321
(E)-4-(3,3,3-trifluoropropylamino)but-2-enoic acid
CID 103250333
3-Methyl-4-(3,3,3-trifluoropropylamino)but-2-enoic acid
CID 103250335

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoroethylamino)-3-methylbut-2-enoic acid?
The IUPAC name of 4-(2,2-difluoroethylamino)-3-methylbut-2-enoic acid (CID 103260421) is 4-(2,2-difluoroethylamino)-3-methylbut-2-enoic acid.
What is the SMILES notation for 4-(2,2-difluoroethylamino)-3-methylbut-2-enoic acid?
The canonical SMILES for 4-(2,2-difluoroethylamino)-3-methylbut-2-enoic acid is CC(=CC(=O)O)CNCC(F)F.
What is the InChIKey of 4-(2,2-difluoroethylamino)-3-methylbut-2-enoic acid?
The InChIKey is HMCRRSSFRHNPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F2NO2/c1-5(2-7(11)12)3-10-4-6(8)9/h2,6,10H,3-4H2,1H3,(H,11,12).
What are the key properties of 4-(2,2-difluoroethylamino)-3-methylbut-2-enoic acid?
4-(2,2-difluoroethylamino)-3-methylbut-2-enoic acid has a molecular weight of 179.17 g/mol, XLogP of 0.87, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoroethylamino)-3-methylbut-2-enoic acid is sourced from PubChem (CID 103260421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).