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

C13H22F6N2O3 — CID 157477078

IUPACethyl 2,2,2-trifluoroacetate;methane;prop-2-en-1-amine;2,2,2-trifluoro-N-prop-2-enylacetamide
SMILESC.C=CCN.C=CCNC(=O)C(F)(F)F.CCOC(=O)C(F)(F)F
InChIInChI=1S/C5H6F3NO.C4H5F3O2.C3H7N.CH4/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;1H4
InChIKeyBVSJYAXYACBOFO-UHFFFAOYSA-N
MW368.32 g/mol
LogP2.73
Rot. Bonds4

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

ethyl 2,2,2-trifluoroacetate;methane;prop-2-en-1-amine;2,2,2-trifluoro-N-prop-2-enylacetamide (PubChem CID 157477078) has the molecular formula C13H22F6N2O3 and a molecular weight of 368.32 g/mol. Its IUPAC name is ethyl 2,2,2-trifluoroacetate;methane;prop-2-en-1-amine;2,2,2-trifluoro-N-prop-2-enylacetamide.

Molecular Properties

Compound Nameethyl 2,2,2-trifluoroacetate;methane;prop-2-en-1-amine;2,2,2-trifluoro-N-prop-2-enylacetamide
PubChem CID157477078
Molecular FormulaC13H22F6N2O3
Molecular Weight368.32 g/mol
Exact Mass368.15
IUPAC Nameethyl 2,2,2-trifluoroacetate;methane;prop-2-en-1-amine;2,2,2-trifluoro-N-prop-2-enylacetamide
SMILESC.C=CCN.C=CCNC(=O)C(F)(F)F.CCOC(=O)C(F)(F)F
InChIInChI=1S/C5H6F3NO.C4H5F3O2.C3H7N.CH4/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;1H4
InChIKeyBVSJYAXYACBOFO-UHFFFAOYSA-N
XLogP2.73
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.32
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2,2,2-trifluoroacetate;N'-methylpropane-1,3-diamine;2,2,2-trifluoro-N-[3-(methylamino)propyl]acetamide
CID 159986318
N-prop-2-enyl-2,2-bis(trifluoromethyl)butanamide
CID 71671966
2,2,2-trifluoro-N-(prop-2-enylcarbamoyl)acetamide
CID 71671954
ethyl 2,2-difluoro-4-methyl-3-(prop-2-enylamino)pentanoate
CID 135037835
nickel;prop-2-enyl 2,2,2-trifluoroacetate
CID 88780784
palladium;prop-2-enyl 2,2,2-trifluoroacetate
CID 175036312
[1,1,1,2-tetrafluoro-3-oxo-3-(prop-2-enylamino)propan-2-yl] hypofluorite
CID 166497913
sodium 3-ethoxy-2-ethoxycarbonyl-3-oxo-1-(prop-2-enylamino)prop-1-ene-1-thiolate
CID 101022260
ethyl 2-fluoro-2-phosphanylbut-3-enoate
CID 126490595
ethyl 2-acetyl-2-fluoropent-4-enoate
CID 15372207
ethyl 2-[[2-[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]acetyl]amino]acetate
CID 44721217
ethyl 2,2-difluoro-3-prop-2-enoxypropanoate
CID 165466610

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2,2-trifluoroacetate;methane;prop-2-en-1-amine;2,2,2-trifluoro-N-prop-2-enylacetamide?
The IUPAC name of ethyl 2,2,2-trifluoroacetate;methane;prop-2-en-1-amine;2,2,2-trifluoro-N-prop-2-enylacetamide (CID 157477078) is ethyl 2,2,2-trifluoroacetate;methane;prop-2-en-1-amine;2,2,2-trifluoro-N-prop-2-enylacetamide.
What is the SMILES notation for ethyl 2,2,2-trifluoroacetate;methane;prop-2-en-1-amine;2,2,2-trifluoro-N-prop-2-enylacetamide?
The canonical SMILES for ethyl 2,2,2-trifluoroacetate;methane;prop-2-en-1-amine;2,2,2-trifluoro-N-prop-2-enylacetamide is C.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;methane;prop-2-en-1-amine;2,2,2-trifluoro-N-prop-2-enylacetamide?
The InChIKey is BVSJYAXYACBOFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F3NO.C4H5F3O2.C3H7N.CH4/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;1H4.
What are the key properties of ethyl 2,2,2-trifluoroacetate;methane;prop-2-en-1-amine;2,2,2-trifluoro-N-prop-2-enylacetamide?
ethyl 2,2,2-trifluoroacetate;methane;prop-2-en-1-amine;2,2,2-trifluoro-N-prop-2-enylacetamide has a molecular weight of 368.32 g/mol, XLogP of 2.73, 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;methane;prop-2-en-1-amine;2,2,2-trifluoro-N-prop-2-enylacetamide is sourced from PubChem (CID 157477078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).