dibutyl 2-[(2,2,2-trifluoroacetyl)amino]butanedioate

C14H22F3NO5 — CID 527825

IUPACdibutyl 2-[(2,2,2-trifluoroacetyl)amino]butanedioate
SMILESCCCCOC(=O)CC(NC(=O)C(F)(F)F)C(=O)OCCCC
InChIInChI=1S/C14H22F3NO5/c1-3-5-7-22-11(19)9-10(12(20)23-8-6-4-2)18-13(21)14(15,16)17/h10H,3-9H2,1-2H3,(H,18,21)
InChIKeyAAAZDZBQEOVDCB-UHFFFAOYSA-N
MW341.33 g/mol
LogP2.11
Rot. Bonds10

About dibutyl 2-[(2,2,2-trifluoroacetyl)amino]butanedioate

dibutyl 2-[(2,2,2-trifluoroacetyl)amino]butanedioate (PubChem CID 527825) has the molecular formula C14H22F3NO5 and a molecular weight of 341.33 g/mol. Its IUPAC name is dibutyl 2-[(2,2,2-trifluoroacetyl)amino]butanedioate.

Molecular Properties

Compound Namedibutyl 2-[(2,2,2-trifluoroacetyl)amino]butanedioate
PubChem CID527825
Molecular FormulaC14H22F3NO5
Molecular Weight341.33 g/mol
Exact Mass341.15
IUPAC Namedibutyl 2-[(2,2,2-trifluoroacetyl)amino]butanedioate
SMILESCCCCOC(=O)CC(NC(=O)C(F)(F)F)C(=O)OCCCC
InChIInChI=1S/C14H22F3NO5/c1-3-5-7-22-11(19)9-10(12(20)23-8-6-4-2)18-13(21)14(15,16)17/h10H,3-9H2,1-2H3,(H,18,21)
InChIKeyAAAZDZBQEOVDCB-UHFFFAOYSA-N
XLogP2.11
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.33
LogP ≤ 52.11
H-Bond Donors ≤ 51
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 dibutyl 2-[(2,2,2-trifluoroacetyl)amino]butanedioate?
The IUPAC name of dibutyl 2-[(2,2,2-trifluoroacetyl)amino]butanedioate (CID 527825) is dibutyl 2-[(2,2,2-trifluoroacetyl)amino]butanedioate.
What is the SMILES notation for dibutyl 2-[(2,2,2-trifluoroacetyl)amino]butanedioate?
The canonical SMILES for dibutyl 2-[(2,2,2-trifluoroacetyl)amino]butanedioate is CCCCOC(=O)CC(NC(=O)C(F)(F)F)C(=O)OCCCC.
What is the InChIKey of dibutyl 2-[(2,2,2-trifluoroacetyl)amino]butanedioate?
The InChIKey is AAAZDZBQEOVDCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F3NO5/c1-3-5-7-22-11(19)9-10(12(20)23-8-6-4-2)18-13(21)14(15,16)17/h10H,3-9H2,1-2H3,(H,18,21).
What are the key properties of dibutyl 2-[(2,2,2-trifluoroacetyl)amino]butanedioate?
dibutyl 2-[(2,2,2-trifluoroacetyl)amino]butanedioate has a molecular weight of 341.33 g/mol, XLogP of 2.11, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl 2-[(2,2,2-trifluoroacetyl)amino]butanedioate is sourced from PubChem (CID 527825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).