butyl 2-[(2,2,2-trifluoroacetyl)amino]acetate

C8H12F3NO3 — CID 522617

IUPACbutyl 2-[(2,2,2-trifluoroacetyl)amino]acetate
SMILESCCCCOC(=O)CNC(=O)C(F)(F)F
InChIInChI=1S/C8H12F3NO3/c1-2-3-4-15-6(13)5-12-7(14)8(9,10)11/h2-5H2,1H3,(H,12,14)
InChIKeyZTNMNXKYGGHKLS-UHFFFAOYSA-N
MW227.18 g/mol
LogP1.01
Rot. Bonds5

About butyl 2-[(2,2,2-trifluoroacetyl)amino]acetate

butyl 2-[(2,2,2-trifluoroacetyl)amino]acetate (PubChem CID 522617) has the molecular formula C8H12F3NO3 and a molecular weight of 227.18 g/mol. Its IUPAC name is butyl 2-[(2,2,2-trifluoroacetyl)amino]acetate.

Molecular Properties

Compound Namebutyl 2-[(2,2,2-trifluoroacetyl)amino]acetate
PubChem CID522617
Molecular FormulaC8H12F3NO3
Molecular Weight227.18 g/mol
Exact Mass227.08
IUPAC Namebutyl 2-[(2,2,2-trifluoroacetyl)amino]acetate
SMILESCCCCOC(=O)CNC(=O)C(F)(F)F
InChIInChI=1S/C8H12F3NO3/c1-2-3-4-15-6(13)5-12-7(14)8(9,10)11/h2-5H2,1H3,(H,12,14)
InChIKeyZTNMNXKYGGHKLS-UHFFFAOYSA-N
XLogP1.01
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.18
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 butyl 2-[(2,2,2-trifluoroacetyl)amino]acetate?
The IUPAC name of butyl 2-[(2,2,2-trifluoroacetyl)amino]acetate (CID 522617) is butyl 2-[(2,2,2-trifluoroacetyl)amino]acetate.
What is the SMILES notation for butyl 2-[(2,2,2-trifluoroacetyl)amino]acetate?
The canonical SMILES for butyl 2-[(2,2,2-trifluoroacetyl)amino]acetate is CCCCOC(=O)CNC(=O)C(F)(F)F.
What is the InChIKey of butyl 2-[(2,2,2-trifluoroacetyl)amino]acetate?
The InChIKey is ZTNMNXKYGGHKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO3/c1-2-3-4-15-6(13)5-12-7(14)8(9,10)11/h2-5H2,1H3,(H,12,14).
What are the key properties of butyl 2-[(2,2,2-trifluoroacetyl)amino]acetate?
butyl 2-[(2,2,2-trifluoroacetyl)amino]acetate has a molecular weight of 227.18 g/mol, XLogP of 1.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[(2,2,2-trifluoroacetyl)amino]acetate is sourced from PubChem (CID 522617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).