2-[(2,2,2-trifluoroacetyl)amino]ethyl 2,2,2-trifluoroacetate

C6H5F6NO3 — CID 14151412

IUPAC2-[(2,2,2-trifluoroacetyl)amino]ethyl 2,2,2-trifluoroacetate
SMILESO=C(NCCOC(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H5F6NO3/c7-5(8,9)3(14)13-1-2-16-4(15)6(10,11)12/h1-2H2,(H,13,14)
InChIKeyYDQHOULJYAFDRM-UHFFFAOYSA-N
MW253.10 g/mol
LogP0.77
Rot. Bonds3

About 2-[(2,2,2-trifluoroacetyl)amino]ethyl 2,2,2-trifluoroacetate

2-[(2,2,2-trifluoroacetyl)amino]ethyl 2,2,2-trifluoroacetate (PubChem CID 14151412) has the molecular formula C6H5F6NO3 and a molecular weight of 253.10 g/mol. Its IUPAC name is 2-[(2,2,2-trifluoroacetyl)amino]ethyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2-[(2,2,2-trifluoroacetyl)amino]ethyl 2,2,2-trifluoroacetate
PubChem CID14151412
Molecular FormulaC6H5F6NO3
Molecular Weight253.10 g/mol
Exact Mass253.02
IUPAC Name2-[(2,2,2-trifluoroacetyl)amino]ethyl 2,2,2-trifluoroacetate
SMILESO=C(NCCOC(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H5F6NO3/c7-5(8,9)3(14)13-1-2-16-4(15)6(10,11)12/h1-2H2,(H,13,14)
InChIKeyYDQHOULJYAFDRM-UHFFFAOYSA-N
XLogP0.77
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.10
LogP ≤ 50.77
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 2-[(2,2,2-trifluoroacetyl)amino]ethyl 2,2,2-trifluoroacetate?
The IUPAC name of 2-[(2,2,2-trifluoroacetyl)amino]ethyl 2,2,2-trifluoroacetate (CID 14151412) is 2-[(2,2,2-trifluoroacetyl)amino]ethyl 2,2,2-trifluoroacetate.
What is the SMILES notation for 2-[(2,2,2-trifluoroacetyl)amino]ethyl 2,2,2-trifluoroacetate?
The canonical SMILES for 2-[(2,2,2-trifluoroacetyl)amino]ethyl 2,2,2-trifluoroacetate is O=C(NCCOC(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-[(2,2,2-trifluoroacetyl)amino]ethyl 2,2,2-trifluoroacetate?
The InChIKey is YDQHOULJYAFDRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F6NO3/c7-5(8,9)3(14)13-1-2-16-4(15)6(10,11)12/h1-2H2,(H,13,14).
What are the key properties of 2-[(2,2,2-trifluoroacetyl)amino]ethyl 2,2,2-trifluoroacetate?
2-[(2,2,2-trifluoroacetyl)amino]ethyl 2,2,2-trifluoroacetate has a molecular weight of 253.10 g/mol, XLogP of 0.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2,2-trifluoroacetyl)amino]ethyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 14151412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).