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

C12H9F6NO3 — CID 609083

IUPAC[1-phenyl-2-[(2,2,2-trifluoroacetyl)amino]ethyl] 2,2,2-trifluoroacetate
SMILESO=C(NCC(OC(=O)C(F)(F)F)c1ccccc1)C(F)(F)F
InChIInChI=1S/C12H9F6NO3/c13-11(14,15)9(20)19-6-8(7-4-2-1-3-5-7)22-10(21)12(16,17)18/h1-5,8H,6H2,(H,19,20)
InChIKeyGLBDCZYKIWFIDR-UHFFFAOYSA-N
MW329.20 g/mol
LogP2.51
Rot. Bonds4

About [1-phenyl-2-[(2,2,2-trifluoroacetyl)amino]ethyl] 2,2,2-trifluoroacetate

[1-phenyl-2-[(2,2,2-trifluoroacetyl)amino]ethyl] 2,2,2-trifluoroacetate (PubChem CID 609083) has the molecular formula C12H9F6NO3 and a molecular weight of 329.20 g/mol. Its IUPAC name is [1-phenyl-2-[(2,2,2-trifluoroacetyl)amino]ethyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[1-phenyl-2-[(2,2,2-trifluoroacetyl)amino]ethyl] 2,2,2-trifluoroacetate
PubChem CID609083
Molecular FormulaC12H9F6NO3
Molecular Weight329.20 g/mol
Exact Mass329.05
IUPAC Name[1-phenyl-2-[(2,2,2-trifluoroacetyl)amino]ethyl] 2,2,2-trifluoroacetate
SMILESO=C(NCC(OC(=O)C(F)(F)F)c1ccccc1)C(F)(F)F
InChIInChI=1S/C12H9F6NO3/c13-11(14,15)9(20)19-6-8(7-4-2-1-3-5-7)22-10(21)12(16,17)18/h1-5,8H,6H2,(H,19,20)
InChIKeyGLBDCZYKIWFIDR-UHFFFAOYSA-N
XLogP2.51
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.20
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-phenyl-2-[(2,2,2-trifluoroacetyl)amino]ethyl] 2,2,2-trifluoroacetate?
The IUPAC name of [1-phenyl-2-[(2,2,2-trifluoroacetyl)amino]ethyl] 2,2,2-trifluoroacetate (CID 609083) is [1-phenyl-2-[(2,2,2-trifluoroacetyl)amino]ethyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [1-phenyl-2-[(2,2,2-trifluoroacetyl)amino]ethyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [1-phenyl-2-[(2,2,2-trifluoroacetyl)amino]ethyl] 2,2,2-trifluoroacetate is O=C(NCC(OC(=O)C(F)(F)F)c1ccccc1)C(F)(F)F.
What is the InChIKey of [1-phenyl-2-[(2,2,2-trifluoroacetyl)amino]ethyl] 2,2,2-trifluoroacetate?
The InChIKey is GLBDCZYKIWFIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F6NO3/c13-11(14,15)9(20)19-6-8(7-4-2-1-3-5-7)22-10(21)12(16,17)18/h1-5,8H,6H2,(H,19,20).
What are the key properties of [1-phenyl-2-[(2,2,2-trifluoroacetyl)amino]ethyl] 2,2,2-trifluoroacetate?
[1-phenyl-2-[(2,2,2-trifluoroacetyl)amino]ethyl] 2,2,2-trifluoroacetate has a molecular weight of 329.20 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-phenyl-2-[(2,2,2-trifluoroacetyl)amino]ethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 609083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).