tert-butyl 2-amino-3-fluoro-4-(trifluoromethoxy)benzoate

C12H13F4NO3 — CID 167735414

IUPACtert-butyl 2-amino-3-fluoro-4-(trifluoromethoxy)benzoate
SMILESCC(C)(C)OC(=O)c1ccc(OC(F)(F)F)c(F)c1N
InChIInChI=1S/C12H13F4NO3/c1-11(2,3)20-10(18)6-4-5-7(8(13)9(6)17)19-12(14,15)16/h4-5H,17H2,1-3H3
InChIKeyYCFPZYRBWMGDFW-UHFFFAOYSA-N
MW295.23 g/mol
LogP3.26
Rot. Bonds2

About tert-butyl 2-amino-3-fluoro-4-(trifluoromethoxy)benzoate

tert-butyl 2-amino-3-fluoro-4-(trifluoromethoxy)benzoate (PubChem CID 167735414) has the molecular formula C12H13F4NO3 and a molecular weight of 295.23 g/mol. Its IUPAC name is tert-butyl 2-amino-3-fluoro-4-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Nametert-butyl 2-amino-3-fluoro-4-(trifluoromethoxy)benzoate
PubChem CID167735414
Molecular FormulaC12H13F4NO3
Molecular Weight295.23 g/mol
Exact Mass295.08
IUPAC Nametert-butyl 2-amino-3-fluoro-4-(trifluoromethoxy)benzoate
SMILESCC(C)(C)OC(=O)c1ccc(OC(F)(F)F)c(F)c1N
InChIInChI=1S/C12H13F4NO3/c1-11(2,3)20-10(18)6-4-5-7(8(13)9(6)17)19-12(14,15)16/h4-5H,17H2,1-3H3
InChIKeyYCFPZYRBWMGDFW-UHFFFAOYSA-N
XLogP3.26
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.23
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-3-fluoro-4-(trifluoromethoxy)benzoate?
The IUPAC name of tert-butyl 2-amino-3-fluoro-4-(trifluoromethoxy)benzoate (CID 167735414) is tert-butyl 2-amino-3-fluoro-4-(trifluoromethoxy)benzoate.
What is the SMILES notation for tert-butyl 2-amino-3-fluoro-4-(trifluoromethoxy)benzoate?
The canonical SMILES for tert-butyl 2-amino-3-fluoro-4-(trifluoromethoxy)benzoate is CC(C)(C)OC(=O)c1ccc(OC(F)(F)F)c(F)c1N.
What is the InChIKey of tert-butyl 2-amino-3-fluoro-4-(trifluoromethoxy)benzoate?
The InChIKey is YCFPZYRBWMGDFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F4NO3/c1-11(2,3)20-10(18)6-4-5-7(8(13)9(6)17)19-12(14,15)16/h4-5H,17H2,1-3H3.
What are the key properties of tert-butyl 2-amino-3-fluoro-4-(trifluoromethoxy)benzoate?
tert-butyl 2-amino-3-fluoro-4-(trifluoromethoxy)benzoate has a molecular weight of 295.23 g/mol, XLogP of 3.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-amino-3-fluoro-4-(trifluoromethoxy)benzoate is sourced from PubChem (CID 167735414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).