2,2-difluoro-3-[prop-2-enyl(prop-2-ynyl)amino]propanoic acid

C9H11F2NO2 — CID 165462206

IUPAC2,2-difluoro-3-[prop-2-enyl(prop-2-ynyl)amino]propanoic acid
SMILESC#CCN(CC=C)CC(F)(F)C(=O)O
InChIInChI=1S/C9H11F2NO2/c1-3-5-12(6-4-2)7-9(10,11)8(13)14/h1,4H,2,5-7H2,(H,13,14)
InChIKeyIPUWNJMMOBMKPW-UHFFFAOYSA-N
MW203.19 g/mol
LogP0.83
Rot. Bonds6

About 2,2-difluoro-3-[prop-2-enyl(prop-2-ynyl)amino]propanoic acid

2,2-difluoro-3-[prop-2-enyl(prop-2-ynyl)amino]propanoic acid (PubChem CID 165462206) has the molecular formula C9H11F2NO2 and a molecular weight of 203.19 g/mol. Its IUPAC name is 2,2-difluoro-3-[prop-2-enyl(prop-2-ynyl)amino]propanoic acid.

Molecular Properties

Compound Name2,2-difluoro-3-[prop-2-enyl(prop-2-ynyl)amino]propanoic acid
PubChem CID165462206
Molecular FormulaC9H11F2NO2
Molecular Weight203.19 g/mol
Exact Mass203.08
IUPAC Name2,2-difluoro-3-[prop-2-enyl(prop-2-ynyl)amino]propanoic acid
SMILESC#CCN(CC=C)CC(F)(F)C(=O)O
InChIInChI=1S/C9H11F2NO2/c1-3-5-12(6-4-2)7-9(10,11)8(13)14/h1,4H,2,5-7H2,(H,13,14)
InChIKeyIPUWNJMMOBMKPW-UHFFFAOYSA-N
XLogP0.83
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.19
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,2-difluoro-3-[prop-2-enyl(prop-2-ynyl)amino]propanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-[prop-2-enyl(prop-2-ynyl)amino]propanoic acid?
The IUPAC name of 2,2-difluoro-3-[prop-2-enyl(prop-2-ynyl)amino]propanoic acid (CID 165462206) is 2,2-difluoro-3-[prop-2-enyl(prop-2-ynyl)amino]propanoic acid.
What is the SMILES notation for 2,2-difluoro-3-[prop-2-enyl(prop-2-ynyl)amino]propanoic acid?
The canonical SMILES for 2,2-difluoro-3-[prop-2-enyl(prop-2-ynyl)amino]propanoic acid is C#CCN(CC=C)CC(F)(F)C(=O)O.
What is the InChIKey of 2,2-difluoro-3-[prop-2-enyl(prop-2-ynyl)amino]propanoic acid?
The InChIKey is IPUWNJMMOBMKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F2NO2/c1-3-5-12(6-4-2)7-9(10,11)8(13)14/h1,4H,2,5-7H2,(H,13,14).
What are the key properties of 2,2-difluoro-3-[prop-2-enyl(prop-2-ynyl)amino]propanoic acid?
2,2-difluoro-3-[prop-2-enyl(prop-2-ynyl)amino]propanoic acid has a molecular weight of 203.19 g/mol, XLogP of 0.83, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-[prop-2-enyl(prop-2-ynyl)amino]propanoic acid is sourced from PubChem (CID 165462206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).