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

C7H11F2NO2 — CID 165466714

IUPAC2,2-difluoro-3-[methyl(prop-2-enyl)amino]propanoic acid
SMILESC=CCN(C)CC(F)(F)C(=O)O
InChIInChI=1S/C7H11F2NO2/c1-3-4-10(2)5-7(8,9)6(11)12/h3H,1,4-5H2,2H3,(H,11,12)
InChIKeyYHESYGJKVWYNGO-UHFFFAOYSA-N
MW179.17 g/mol
LogP0.82
Rot. Bonds5

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

2,2-difluoro-3-[methyl(prop-2-enyl)amino]propanoic acid (PubChem CID 165466714) has the molecular formula C7H11F2NO2 and a molecular weight of 179.17 g/mol. Its IUPAC name is 2,2-difluoro-3-[methyl(prop-2-enyl)amino]propanoic acid.

Molecular Properties

Compound Name2,2-difluoro-3-[methyl(prop-2-enyl)amino]propanoic acid
PubChem CID165466714
Molecular FormulaC7H11F2NO2
Molecular Weight179.17 g/mol
Exact Mass179.08
IUPAC Name2,2-difluoro-3-[methyl(prop-2-enyl)amino]propanoic acid
SMILESC=CCN(C)CC(F)(F)C(=O)O
InChIInChI=1S/C7H11F2NO2/c1-3-4-10(2)5-7(8,9)6(11)12/h3H,1,4-5H2,2H3,(H,11,12)
InChIKeyYHESYGJKVWYNGO-UHFFFAOYSA-N
XLogP0.82
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.17
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-[methyl(prop-2-enyl)amino]propanoic acid?
The IUPAC name of 2,2-difluoro-3-[methyl(prop-2-enyl)amino]propanoic acid (CID 165466714) is 2,2-difluoro-3-[methyl(prop-2-enyl)amino]propanoic acid.
What is the SMILES notation for 2,2-difluoro-3-[methyl(prop-2-enyl)amino]propanoic acid?
The canonical SMILES for 2,2-difluoro-3-[methyl(prop-2-enyl)amino]propanoic acid is C=CCN(C)CC(F)(F)C(=O)O.
What is the InChIKey of 2,2-difluoro-3-[methyl(prop-2-enyl)amino]propanoic acid?
The InChIKey is YHESYGJKVWYNGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F2NO2/c1-3-4-10(2)5-7(8,9)6(11)12/h3H,1,4-5H2,2H3,(H,11,12).
What are the key properties of 2,2-difluoro-3-[methyl(prop-2-enyl)amino]propanoic acid?
2,2-difluoro-3-[methyl(prop-2-enyl)amino]propanoic acid has a molecular weight of 179.17 g/mol, XLogP of 0.82, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-[methyl(prop-2-enyl)amino]propanoic acid is sourced from PubChem (CID 165466714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).