butyl 2-[[N,N'-bis(2,2,2-trifluoroacetyl)carbamimidoyl]-methylamino]acetate

C12H15F6N3O4 — CID 527826

IUPACbutyl 2-[[N,N'-bis(2,2,2-trifluoroacetyl)carbamimidoyl]-methylamino]acetate
SMILESCCCCOC(=O)CN(C)/C(=N\C(=O)C(F)(F)F)NC(=O)C(F)(F)F
InChIInChI=1S/C12H15F6N3O4/c1-3-4-5-25-7(22)6-21(2)10(19-8(23)11(13,14)15)20-9(24)12(16,17)18/h3-6H2,1-2H3,(H,19,20,23,24)
InChIKeyPZWYKKVAQMROBZ-UHFFFAOYSA-N
MW379.26 g/mol
LogP1.38
Rot. Bonds5

About butyl 2-[[N,N'-bis(2,2,2-trifluoroacetyl)carbamimidoyl]-methylamino]acetate

butyl 2-[[N,N'-bis(2,2,2-trifluoroacetyl)carbamimidoyl]-methylamino]acetate (PubChem CID 527826) has the molecular formula C12H15F6N3O4 and a molecular weight of 379.26 g/mol. Its IUPAC name is butyl 2-[[N,N'-bis(2,2,2-trifluoroacetyl)carbamimidoyl]-methylamino]acetate.

Molecular Properties

Compound Namebutyl 2-[[N,N'-bis(2,2,2-trifluoroacetyl)carbamimidoyl]-methylamino]acetate
PubChem CID527826
Molecular FormulaC12H15F6N3O4
Molecular Weight379.26 g/mol
Exact Mass379.10
IUPAC Namebutyl 2-[[N,N'-bis(2,2,2-trifluoroacetyl)carbamimidoyl]-methylamino]acetate
SMILESCCCCOC(=O)CN(C)/C(=N\C(=O)C(F)(F)F)NC(=O)C(F)(F)F
InChIInChI=1S/C12H15F6N3O4/c1-3-4-5-25-7(22)6-21(2)10(19-8(23)11(13,14)15)20-9(24)12(16,17)18/h3-6H2,1-2H3,(H,19,20,23,24)
InChIKeyPZWYKKVAQMROBZ-UHFFFAOYSA-N
XLogP1.38
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.26
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 2-[[N,N'-bis(2,2,2-trifluoroacetyl)carbamimidoyl]-methylamino]acetate?
The IUPAC name of butyl 2-[[N,N'-bis(2,2,2-trifluoroacetyl)carbamimidoyl]-methylamino]acetate (CID 527826) is butyl 2-[[N,N'-bis(2,2,2-trifluoroacetyl)carbamimidoyl]-methylamino]acetate.
What is the SMILES notation for butyl 2-[[N,N'-bis(2,2,2-trifluoroacetyl)carbamimidoyl]-methylamino]acetate?
The canonical SMILES for butyl 2-[[N,N'-bis(2,2,2-trifluoroacetyl)carbamimidoyl]-methylamino]acetate is CCCCOC(=O)CN(C)/C(=N\C(=O)C(F)(F)F)NC(=O)C(F)(F)F.
What is the InChIKey of butyl 2-[[N,N'-bis(2,2,2-trifluoroacetyl)carbamimidoyl]-methylamino]acetate?
The InChIKey is PZWYKKVAQMROBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F6N3O4/c1-3-4-5-25-7(22)6-21(2)10(19-8(23)11(13,14)15)20-9(24)12(16,17)18/h3-6H2,1-2H3,(H,19,20,23,24).
What are the key properties of butyl 2-[[N,N'-bis(2,2,2-trifluoroacetyl)carbamimidoyl]-methylamino]acetate?
butyl 2-[[N,N'-bis(2,2,2-trifluoroacetyl)carbamimidoyl]-methylamino]acetate has a molecular weight of 379.26 g/mol, XLogP of 1.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[[N,N'-bis(2,2,2-trifluoroacetyl)carbamimidoyl]-methylamino]acetate is sourced from PubChem (CID 527826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).