ethyl 2-[3-(2,2-difluoroethoxy)propanoylamino]-3,3,3-trifluoro-2-methylpropanoate

C11H16F5NO4 — CID 136560826

IUPACethyl 2-[3-(2,2-difluoroethoxy)propanoylamino]-3,3,3-trifluoro-2-methylpropanoate
SMILESCCOC(=O)C(C)(NC(=O)CCOCC(F)F)C(F)(F)F
InChIInChI=1S/C11H16F5NO4/c1-3-21-9(19)10(2,11(14,15)16)17-8(18)4-5-20-6-7(12)13/h7H,3-6H2,1-2H3,(H,17,18)
InChIKeyZTGLNDZLQJUOOZ-UHFFFAOYSA-N
MW321.24 g/mol
LogP1.66
Rot. Bonds8

About ethyl 2-[3-(2,2-difluoroethoxy)propanoylamino]-3,3,3-trifluoro-2-methylpropanoate

ethyl 2-[3-(2,2-difluoroethoxy)propanoylamino]-3,3,3-trifluoro-2-methylpropanoate (PubChem CID 136560826) has the molecular formula C11H16F5NO4 and a molecular weight of 321.24 g/mol. Its IUPAC name is ethyl 2-[3-(2,2-difluoroethoxy)propanoylamino]-3,3,3-trifluoro-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[3-(2,2-difluoroethoxy)propanoylamino]-3,3,3-trifluoro-2-methylpropanoate
PubChem CID136560826
Molecular FormulaC11H16F5NO4
Molecular Weight321.24 g/mol
Exact Mass321.10
IUPAC Nameethyl 2-[3-(2,2-difluoroethoxy)propanoylamino]-3,3,3-trifluoro-2-methylpropanoate
SMILESCCOC(=O)C(C)(NC(=O)CCOCC(F)F)C(F)(F)F
InChIInChI=1S/C11H16F5NO4/c1-3-21-9(19)10(2,11(14,15)16)17-8(18)4-5-20-6-7(12)13/h7H,3-6H2,1-2H3,(H,17,18)
InChIKeyZTGLNDZLQJUOOZ-UHFFFAOYSA-N
XLogP1.66
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.24
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Butyl N-(trifluoroacetyl)-alpha-aminoisobutyrate
CID 527836
N-trifluoroacetyl-isovaline n-propyl ester
CID 13797711
Diethyl acetamido(2-fluoroethyl)malonate
CID 13866145
[3-(Tert-butylamino)-2,2-dimethyl-3-oxopropyl] 2,2,2-trifluoroacetate
CID 162398940
2-Methyl-2-(trifluoroacetylamino)propionic acid 1-methylpropyl ester
CID 592907
Alanine, 2-methyl-N-(trifluoroacetyl)-, 1-methylpropyl ester, (R)-
CID 22217126
Alanine, 2-methyl-N-(trifluoroacetyl)-, 1-methylpropyl ester, (S)-
CID 22217127
Diethyl 2-acetamido-2-(2,2,2-trifluoroethyl)malonate
CID 14132850
Diethyl 2-acetamido-2-(2,2-difluoroethyl)malonate
CID 17749984
Methyl 2-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)propanoate
CID 114038086
2-(2,2-Difluoropropanoylamino)-3-methoxy-2-methylpropanoic acid
CID 167170263
2-Methyl-3-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 167170356

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(2,2-difluoroethoxy)propanoylamino]-3,3,3-trifluoro-2-methylpropanoate?
The IUPAC name of ethyl 2-[3-(2,2-difluoroethoxy)propanoylamino]-3,3,3-trifluoro-2-methylpropanoate (CID 136560826) is ethyl 2-[3-(2,2-difluoroethoxy)propanoylamino]-3,3,3-trifluoro-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[3-(2,2-difluoroethoxy)propanoylamino]-3,3,3-trifluoro-2-methylpropanoate?
The canonical SMILES for ethyl 2-[3-(2,2-difluoroethoxy)propanoylamino]-3,3,3-trifluoro-2-methylpropanoate is CCOC(=O)C(C)(NC(=O)CCOCC(F)F)C(F)(F)F.
What is the InChIKey of ethyl 2-[3-(2,2-difluoroethoxy)propanoylamino]-3,3,3-trifluoro-2-methylpropanoate?
The InChIKey is ZTGLNDZLQJUOOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F5NO4/c1-3-21-9(19)10(2,11(14,15)16)17-8(18)4-5-20-6-7(12)13/h7H,3-6H2,1-2H3,(H,17,18).
What are the key properties of ethyl 2-[3-(2,2-difluoroethoxy)propanoylamino]-3,3,3-trifluoro-2-methylpropanoate?
ethyl 2-[3-(2,2-difluoroethoxy)propanoylamino]-3,3,3-trifluoro-2-methylpropanoate has a molecular weight of 321.24 g/mol, XLogP of 1.66, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(2,2-difluoroethoxy)propanoylamino]-3,3,3-trifluoro-2-methylpropanoate is sourced from PubChem (CID 136560826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).