tert-butyl 2-(2,3,5-trifluoroanilino)acetate

C12H14F3NO2 — CID 55138442

IUPACtert-butyl 2-(2,3,5-trifluoroanilino)acetate
SMILESCC(C)(C)OC(=O)CNc1cc(F)cc(F)c1F
InChIInChI=1S/C12H14F3NO2/c1-12(2,3)18-10(17)6-16-9-5-7(13)4-8(14)11(9)15/h4-5,16H,6H2,1-3H3
InChIKeyZGJTVRBUEYZBCW-UHFFFAOYSA-N
MW261.24 g/mol
LogP2.86
Rot. Bonds3

About tert-butyl 2-(2,3,5-trifluoroanilino)acetate

tert-butyl 2-(2,3,5-trifluoroanilino)acetate (PubChem CID 55138442) has the molecular formula C12H14F3NO2 and a molecular weight of 261.24 g/mol. Its IUPAC name is tert-butyl 2-(2,3,5-trifluoroanilino)acetate.

Molecular Properties

Compound Nametert-butyl 2-(2,3,5-trifluoroanilino)acetate
PubChem CID55138442
Molecular FormulaC12H14F3NO2
Molecular Weight261.24 g/mol
Exact Mass261.10
IUPAC Nametert-butyl 2-(2,3,5-trifluoroanilino)acetate
SMILESCC(C)(C)OC(=O)CNc1cc(F)cc(F)c1F
InChIInChI=1S/C12H14F3NO2/c1-12(2,3)18-10(17)6-16-9-5-7(13)4-8(14)11(9)15/h4-5,16H,6H2,1-3H3
InChIKeyZGJTVRBUEYZBCW-UHFFFAOYSA-N
XLogP2.86
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2,3,5-trifluoroanilino)acetate?
The IUPAC name of tert-butyl 2-(2,3,5-trifluoroanilino)acetate (CID 55138442) is tert-butyl 2-(2,3,5-trifluoroanilino)acetate.
What is the SMILES notation for tert-butyl 2-(2,3,5-trifluoroanilino)acetate?
The canonical SMILES for tert-butyl 2-(2,3,5-trifluoroanilino)acetate is CC(C)(C)OC(=O)CNc1cc(F)cc(F)c1F.
What is the InChIKey of tert-butyl 2-(2,3,5-trifluoroanilino)acetate?
The InChIKey is ZGJTVRBUEYZBCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO2/c1-12(2,3)18-10(17)6-16-9-5-7(13)4-8(14)11(9)15/h4-5,16H,6H2,1-3H3.
What are the key properties of tert-butyl 2-(2,3,5-trifluoroanilino)acetate?
tert-butyl 2-(2,3,5-trifluoroanilino)acetate has a molecular weight of 261.24 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2,3,5-trifluoroanilino)acetate is sourced from PubChem (CID 55138442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).