tert-butyl 2-[(2,5-difluorophenyl)methylamino]acetate

C13H17F2NO2 — CID 63793391

IUPACtert-butyl 2-[(2,5-difluorophenyl)methylamino]acetate
SMILESCC(C)(C)OC(=O)CNCc1cc(F)ccc1F
InChIInChI=1S/C13H17F2NO2/c1-13(2,3)18-12(17)8-16-7-9-6-10(14)4-5-11(9)15/h4-6,16H,7-8H2,1-3H3
InChIKeyWYEBTSACQCWHDL-UHFFFAOYSA-N
MW257.28 g/mol
LogP2.40
Rot. Bonds4

About tert-butyl 2-[(2,5-difluorophenyl)methylamino]acetate

tert-butyl 2-[(2,5-difluorophenyl)methylamino]acetate (PubChem CID 63793391) has the molecular formula C13H17F2NO2 and a molecular weight of 257.28 g/mol. Its IUPAC name is tert-butyl 2-[(2,5-difluorophenyl)methylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(2,5-difluorophenyl)methylamino]acetate
PubChem CID63793391
Molecular FormulaC13H17F2NO2
Molecular Weight257.28 g/mol
Exact Mass257.12
IUPAC Nametert-butyl 2-[(2,5-difluorophenyl)methylamino]acetate
SMILESCC(C)(C)OC(=O)CNCc1cc(F)ccc1F
InChIInChI=1S/C13H17F2NO2/c1-13(2,3)18-12(17)8-16-7-9-6-10(14)4-5-11(9)15/h4-6,16H,7-8H2,1-3H3
InChIKeyWYEBTSACQCWHDL-UHFFFAOYSA-N
XLogP2.40
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.28
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2,5-difluorophenyl)methylamino]acetate?
The IUPAC name of tert-butyl 2-[(2,5-difluorophenyl)methylamino]acetate (CID 63793391) is tert-butyl 2-[(2,5-difluorophenyl)methylamino]acetate.
What is the SMILES notation for tert-butyl 2-[(2,5-difluorophenyl)methylamino]acetate?
The canonical SMILES for tert-butyl 2-[(2,5-difluorophenyl)methylamino]acetate is CC(C)(C)OC(=O)CNCc1cc(F)ccc1F.
What is the InChIKey of tert-butyl 2-[(2,5-difluorophenyl)methylamino]acetate?
The InChIKey is WYEBTSACQCWHDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO2/c1-13(2,3)18-12(17)8-16-7-9-6-10(14)4-5-11(9)15/h4-6,16H,7-8H2,1-3H3.
What are the key properties of tert-butyl 2-[(2,5-difluorophenyl)methylamino]acetate?
tert-butyl 2-[(2,5-difluorophenyl)methylamino]acetate has a molecular weight of 257.28 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2,5-difluorophenyl)methylamino]acetate is sourced from PubChem (CID 63793391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).