ethyl 2,2,2-trifluoroacetate;prop-2-en-1-amine;2,2,2-trifluoro-N-prop-2-enylacetamide

C12H18F6N2O3 — CID 161464559

IUPACethyl 2,2,2-trifluoroacetate;prop-2-en-1-amine;2,2,2-trifluoro-N-prop-2-enylacetamide
SMILESC=CCN.C=CCNC(=O)C(F)(F)F.CCOC(=O)C(F)(F)F
InChIInChI=1S/C5H6F3NO.C4H5F3O2.C3H7N/c1-2-3-9-4(10)5(6,7)8;1-2-9-3(8)4(5,6)7;1-2-3-4/h2H,1,3H2,(H,9,10);2H2,1H3;2H,1,3-4H2
InChIKeyWCGGZDXXPZNNBG-UHFFFAOYSA-N
MW352.28 g/mol
LogP2.09
Rot. Bonds4

About ethyl 2,2,2-trifluoroacetate;prop-2-en-1-amine;2,2,2-trifluoro-N-prop-2-enylacetamide

ethyl 2,2,2-trifluoroacetate;prop-2-en-1-amine;2,2,2-trifluoro-N-prop-2-enylacetamide (PubChem CID 161464559) has the molecular formula C12H18F6N2O3 and a molecular weight of 352.28 g/mol. Its IUPAC name is ethyl 2,2,2-trifluoroacetate;prop-2-en-1-amine;2,2,2-trifluoro-N-prop-2-enylacetamide.

Molecular Properties

Compound Nameethyl 2,2,2-trifluoroacetate;prop-2-en-1-amine;2,2,2-trifluoro-N-prop-2-enylacetamide
PubChem CID161464559
Molecular FormulaC12H18F6N2O3
Molecular Weight352.28 g/mol
Exact Mass352.12
IUPAC Nameethyl 2,2,2-trifluoroacetate;prop-2-en-1-amine;2,2,2-trifluoro-N-prop-2-enylacetamide
SMILESC=CCN.C=CCNC(=O)C(F)(F)F.CCOC(=O)C(F)(F)F
InChIInChI=1S/C5H6F3NO.C4H5F3O2.C3H7N/c1-2-3-9-4(10)5(6,7)8;1-2-9-3(8)4(5,6)7;1-2-3-4/h2H,1,3H2,(H,9,10);2H2,1H3;2H,1,3-4H2
InChIKeyWCGGZDXXPZNNBG-UHFFFAOYSA-N
XLogP2.09
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.28
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2,2,2-trifluoroacetate;prop-2-en-1-amine;2,2,2-trifluoro-N-prop-2-enylacetamide?
The IUPAC name of ethyl 2,2,2-trifluoroacetate;prop-2-en-1-amine;2,2,2-trifluoro-N-prop-2-enylacetamide (CID 161464559) is ethyl 2,2,2-trifluoroacetate;prop-2-en-1-amine;2,2,2-trifluoro-N-prop-2-enylacetamide.
What is the SMILES notation for ethyl 2,2,2-trifluoroacetate;prop-2-en-1-amine;2,2,2-trifluoro-N-prop-2-enylacetamide?
The canonical SMILES for ethyl 2,2,2-trifluoroacetate;prop-2-en-1-amine;2,2,2-trifluoro-N-prop-2-enylacetamide is C=CCN.C=CCNC(=O)C(F)(F)F.CCOC(=O)C(F)(F)F.
What is the InChIKey of ethyl 2,2,2-trifluoroacetate;prop-2-en-1-amine;2,2,2-trifluoro-N-prop-2-enylacetamide?
The InChIKey is WCGGZDXXPZNNBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F3NO.C4H5F3O2.C3H7N/c1-2-3-9-4(10)5(6,7)8;1-2-9-3(8)4(5,6)7;1-2-3-4/h2H,1,3H2,(H,9,10);2H2,1H3;2H,1,3-4H2.
What are the key properties of ethyl 2,2,2-trifluoroacetate;prop-2-en-1-amine;2,2,2-trifluoro-N-prop-2-enylacetamide?
ethyl 2,2,2-trifluoroacetate;prop-2-en-1-amine;2,2,2-trifluoro-N-prop-2-enylacetamide has a molecular weight of 352.28 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2,2-trifluoroacetate;prop-2-en-1-amine;2,2,2-trifluoro-N-prop-2-enylacetamide is sourced from PubChem (CID 161464559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).