ethyl 2,2-difluoro-3-(methylamino)propanoate;hydrochloride

C6H12ClF2NO2 — CID 86222877

IUPACethyl 2,2-difluoro-3-(methylamino)propanoate;hydrochloride
SMILESCCOC(=O)C(F)(F)CNC.Cl
InChIInChI=1S/C6H11F2NO2.ClH/c1-3-11-5(10)6(7,8)4-9-2;/h9H,3-4H2,1-2H3;1H
InChIKeyUCAXTEVAEKORTI-UHFFFAOYSA-N
MW203.62 g/mol
LogP0.83
Rot. Bonds4

About ethyl 2,2-difluoro-3-(methylamino)propanoate;hydrochloride

ethyl 2,2-difluoro-3-(methylamino)propanoate;hydrochloride (PubChem CID 86222877) has the molecular formula C6H12ClF2NO2 and a molecular weight of 203.62 g/mol. Its IUPAC name is ethyl 2,2-difluoro-3-(methylamino)propanoate;hydrochloride.

Molecular Properties

Compound Nameethyl 2,2-difluoro-3-(methylamino)propanoate;hydrochloride
PubChem CID86222877
Molecular FormulaC6H12ClF2NO2
Molecular Weight203.62 g/mol
Exact Mass203.05
IUPAC Nameethyl 2,2-difluoro-3-(methylamino)propanoate;hydrochloride
SMILESCCOC(=O)C(F)(F)CNC.Cl
InChIInChI=1S/C6H11F2NO2.ClH/c1-3-11-5(10)6(7,8)4-9-2;/h9H,3-4H2,1-2H3;1H
InChIKeyUCAXTEVAEKORTI-UHFFFAOYSA-N
XLogP0.83
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.62
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-3-(methylamino)propanoate;hydrochloride?
The IUPAC name of ethyl 2,2-difluoro-3-(methylamino)propanoate;hydrochloride (CID 86222877) is ethyl 2,2-difluoro-3-(methylamino)propanoate;hydrochloride.
What is the SMILES notation for ethyl 2,2-difluoro-3-(methylamino)propanoate;hydrochloride?
The canonical SMILES for ethyl 2,2-difluoro-3-(methylamino)propanoate;hydrochloride is CCOC(=O)C(F)(F)CNC.Cl.
What is the InChIKey of ethyl 2,2-difluoro-3-(methylamino)propanoate;hydrochloride?
The InChIKey is UCAXTEVAEKORTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11F2NO2.ClH/c1-3-11-5(10)6(7,8)4-9-2;/h9H,3-4H2,1-2H3;1H.
What are the key properties of ethyl 2,2-difluoro-3-(methylamino)propanoate;hydrochloride?
ethyl 2,2-difluoro-3-(methylamino)propanoate;hydrochloride has a molecular weight of 203.62 g/mol, XLogP of 0.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-3-(methylamino)propanoate;hydrochloride is sourced from PubChem (CID 86222877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).