ethyl 2,2-difluoro-3-[methyl(prop-2-enyl)amino]propanoate

C9H15F2NO2 — CID 165461961

IUPACethyl 2,2-difluoro-3-[methyl(prop-2-enyl)amino]propanoate
SMILESC=CCN(C)CC(F)(F)C(=O)OCC
InChIInChI=1S/C9H15F2NO2/c1-4-6-12(3)7-9(10,11)8(13)14-5-2/h4H,1,5-7H2,2-3H3
InChIKeyXYBKMECVGDWPPH-UHFFFAOYSA-N
MW207.22 g/mol
LogP1.30
Rot. Bonds6

About ethyl 2,2-difluoro-3-[methyl(prop-2-enyl)amino]propanoate

ethyl 2,2-difluoro-3-[methyl(prop-2-enyl)amino]propanoate (PubChem CID 165461961) has the molecular formula C9H15F2NO2 and a molecular weight of 207.22 g/mol. Its IUPAC name is ethyl 2,2-difluoro-3-[methyl(prop-2-enyl)amino]propanoate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-3-[methyl(prop-2-enyl)amino]propanoate
PubChem CID165461961
Molecular FormulaC9H15F2NO2
Molecular Weight207.22 g/mol
Exact Mass207.11
IUPAC Nameethyl 2,2-difluoro-3-[methyl(prop-2-enyl)amino]propanoate
SMILESC=CCN(C)CC(F)(F)C(=O)OCC
InChIInChI=1S/C9H15F2NO2/c1-4-6-12(3)7-9(10,11)8(13)14-5-2/h4H,1,5-7H2,2-3H3
InChIKeyXYBKMECVGDWPPH-UHFFFAOYSA-N
XLogP1.30
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.22
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 ethyl 2,2-difluoro-3-[methyl(prop-2-enyl)amino]propanoate?
The IUPAC name of ethyl 2,2-difluoro-3-[methyl(prop-2-enyl)amino]propanoate (CID 165461961) is ethyl 2,2-difluoro-3-[methyl(prop-2-enyl)amino]propanoate.
What is the SMILES notation for ethyl 2,2-difluoro-3-[methyl(prop-2-enyl)amino]propanoate?
The canonical SMILES for ethyl 2,2-difluoro-3-[methyl(prop-2-enyl)amino]propanoate is C=CCN(C)CC(F)(F)C(=O)OCC.
What is the InChIKey of ethyl 2,2-difluoro-3-[methyl(prop-2-enyl)amino]propanoate?
The InChIKey is XYBKMECVGDWPPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2NO2/c1-4-6-12(3)7-9(10,11)8(13)14-5-2/h4H,1,5-7H2,2-3H3.
What are the key properties of ethyl 2,2-difluoro-3-[methyl(prop-2-enyl)amino]propanoate?
ethyl 2,2-difluoro-3-[methyl(prop-2-enyl)amino]propanoate has a molecular weight of 207.22 g/mol, XLogP of 1.30, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-3-[methyl(prop-2-enyl)amino]propanoate is sourced from PubChem (CID 165461961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).