ethyl 2-[bis[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]acetate

C14H21F6N3O4 — CID 59386384

IUPACethyl 2-[bis[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]acetate
SMILESCCOC(=O)CN(CCCNC(=O)C(F)(F)F)CCCNC(=O)C(F)(F)F
InChIInChI=1S/C14H21F6N3O4/c1-2-27-10(24)9-23(7-3-5-21-11(25)13(15,16)17)8-4-6-22-12(26)14(18,19)20/h2-9H2,1H3,(H,21,25)(H,22,26)
InChIKeyBKISAXKWDONEPE-UHFFFAOYSA-N
MW409.33 g/mol
LogP0.99
Rot. Bonds11

About ethyl 2-[bis[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]acetate

ethyl 2-[bis[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]acetate (PubChem CID 59386384) has the molecular formula C14H21F6N3O4 and a molecular weight of 409.33 g/mol. Its IUPAC name is ethyl 2-[bis[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[bis[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]acetate
PubChem CID59386384
Molecular FormulaC14H21F6N3O4
Molecular Weight409.33 g/mol
Exact Mass409.14
IUPAC Nameethyl 2-[bis[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]acetate
SMILESCCOC(=O)CN(CCCNC(=O)C(F)(F)F)CCCNC(=O)C(F)(F)F
InChIInChI=1S/C14H21F6N3O4/c1-2-27-10(24)9-23(7-3-5-21-11(25)13(15,16)17)8-4-6-22-12(26)14(18,19)20/h2-9H2,1H3,(H,21,25)(H,22,26)
InChIKeyBKISAXKWDONEPE-UHFFFAOYSA-N
XLogP0.99
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.33
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[bis[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]acetate?
The IUPAC name of ethyl 2-[bis[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]acetate (CID 59386384) is ethyl 2-[bis[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]acetate.
What is the SMILES notation for ethyl 2-[bis[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]acetate?
The canonical SMILES for ethyl 2-[bis[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]acetate is CCOC(=O)CN(CCCNC(=O)C(F)(F)F)CCCNC(=O)C(F)(F)F.
What is the InChIKey of ethyl 2-[bis[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]acetate?
The InChIKey is BKISAXKWDONEPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F6N3O4/c1-2-27-10(24)9-23(7-3-5-21-11(25)13(15,16)17)8-4-6-22-12(26)14(18,19)20/h2-9H2,1H3,(H,21,25)(H,22,26).
What are the key properties of ethyl 2-[bis[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]acetate?
ethyl 2-[bis[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]acetate has a molecular weight of 409.33 g/mol, XLogP of 0.99, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[bis[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]acetate is sourced from PubChem (CID 59386384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).