ethyl 2,2,2-trifluoroacetate;N'-methylpropane-1,3-diamine;2,2,2-trifluoro-N-[3-(methylamino)propyl]acetamide

C14H28F6N4O3 — CID 159986318

IUPACethyl 2,2,2-trifluoroacetate;N'-methylpropane-1,3-diamine;2,2,2-trifluoro-N-[3-(methylamino)propyl]acetamide
SMILESCCOC(=O)C(F)(F)F.CNCCCN.CNCCCNC(=O)C(F)(F)F
InChIInChI=1S/C6H11F3N2O.C4H5F3O2.C4H12N2/c1-10-3-2-4-11-5(12)6(7,8)9;1-2-9-3(8)4(5,6)7;1-6-4-2-3-5/h10H,2-4H2,1H3,(H,11,12);2H2,1H3;6H,2-5H2,1H3
InChIKeyOGJNHTXQXWSBSI-UHFFFAOYSA-N
MW414.39 g/mol
LogP0.94
Rot. Bonds8

About ethyl 2,2,2-trifluoroacetate;N'-methylpropane-1,3-diamine;2,2,2-trifluoro-N-[3-(methylamino)propyl]acetamide

ethyl 2,2,2-trifluoroacetate;N'-methylpropane-1,3-diamine;2,2,2-trifluoro-N-[3-(methylamino)propyl]acetamide (PubChem CID 159986318) has the molecular formula C14H28F6N4O3 and a molecular weight of 414.39 g/mol. Its IUPAC name is ethyl 2,2,2-trifluoroacetate;N'-methylpropane-1,3-diamine;2,2,2-trifluoro-N-[3-(methylamino)propyl]acetamide.

Molecular Properties

Compound Nameethyl 2,2,2-trifluoroacetate;N'-methylpropane-1,3-diamine;2,2,2-trifluoro-N-[3-(methylamino)propyl]acetamide
PubChem CID159986318
Molecular FormulaC14H28F6N4O3
Molecular Weight414.39 g/mol
Exact Mass414.21
IUPAC Nameethyl 2,2,2-trifluoroacetate;N'-methylpropane-1,3-diamine;2,2,2-trifluoro-N-[3-(methylamino)propyl]acetamide
SMILESCCOC(=O)C(F)(F)F.CNCCCN.CNCCCNC(=O)C(F)(F)F
InChIInChI=1S/C6H11F3N2O.C4H5F3O2.C4H12N2/c1-10-3-2-4-11-5(12)6(7,8)9;1-2-9-3(8)4(5,6)7;1-6-4-2-3-5/h10H,2-4H2,1H3,(H,11,12);2H2,1H3;6H,2-5H2,1H3
InChIKeyOGJNHTXQXWSBSI-UHFFFAOYSA-N
XLogP0.94
TPSA105.48 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.39
LogP ≤ 50.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2,2,2-trifluoroacetate;N'-methylpropane-1,3-diamine;2,2,2-trifluoro-N-[3-(methylamino)propyl]acetamide with MolForge

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Related Compounds

ethyl 4-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 62734875
ethoxy-[3-[(2,2,2-trifluoroacetyl)amino]propyl]phosphinic acid
CID 59131645
ethyl 2,2,2-trifluoroacetate;methane;prop-2-en-1-amine;2,2,2-trifluoro-N-prop-2-enylacetamide
CID 157477078
N-(4-ethoxybutyl)-2,2,2-trifluoroacetamide
CID 130756999
2,2,2-trifluoro-N-[3-(methoxyamino)propyl]acetamide
CID 130627633
2,2,2-trifluoro-N-icosylacetamide
CID 91692791
N-dodecyl-2-(18F)fluoro-2,2-difluoroacetamide
CID 177484696
N-(3-aminopropyl)-2-ethyl-2-methylbutanamide
CID 88552246
ethyl 5-[3-[(2,2,2-trifluoroacetyl)amino]propyl]nonanoate
CID 162408955
methyl 4-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 62734856
1-(3-aminopropyl)-3-ethylurea;2,2,2-trifluoroacetic acid
CID 87130105
(2,2,2-trifluoroacetyl) 4-(methylamino)butanoate
CID 166692390

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2,2-trifluoroacetate;N'-methylpropane-1,3-diamine;2,2,2-trifluoro-N-[3-(methylamino)propyl]acetamide?
The IUPAC name of ethyl 2,2,2-trifluoroacetate;N'-methylpropane-1,3-diamine;2,2,2-trifluoro-N-[3-(methylamino)propyl]acetamide (CID 159986318) is ethyl 2,2,2-trifluoroacetate;N'-methylpropane-1,3-diamine;2,2,2-trifluoro-N-[3-(methylamino)propyl]acetamide.
What is the SMILES notation for ethyl 2,2,2-trifluoroacetate;N'-methylpropane-1,3-diamine;2,2,2-trifluoro-N-[3-(methylamino)propyl]acetamide?
The canonical SMILES for ethyl 2,2,2-trifluoroacetate;N'-methylpropane-1,3-diamine;2,2,2-trifluoro-N-[3-(methylamino)propyl]acetamide is CCOC(=O)C(F)(F)F.CNCCCN.CNCCCNC(=O)C(F)(F)F.
What is the InChIKey of ethyl 2,2,2-trifluoroacetate;N'-methylpropane-1,3-diamine;2,2,2-trifluoro-N-[3-(methylamino)propyl]acetamide?
The InChIKey is OGJNHTXQXWSBSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11F3N2O.C4H5F3O2.C4H12N2/c1-10-3-2-4-11-5(12)6(7,8)9;1-2-9-3(8)4(5,6)7;1-6-4-2-3-5/h10H,2-4H2,1H3,(H,11,12);2H2,1H3;6H,2-5H2,1H3.
What are the key properties of ethyl 2,2,2-trifluoroacetate;N'-methylpropane-1,3-diamine;2,2,2-trifluoro-N-[3-(methylamino)propyl]acetamide?
ethyl 2,2,2-trifluoroacetate;N'-methylpropane-1,3-diamine;2,2,2-trifluoro-N-[3-(methylamino)propyl]acetamide has a molecular weight of 414.39 g/mol, XLogP of 0.94, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2,2-trifluoroacetate;N'-methylpropane-1,3-diamine;2,2,2-trifluoro-N-[3-(methylamino)propyl]acetamide is sourced from PubChem (CID 159986318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).