tert-butyl 4-amino-3-(2,2,2-trifluoroethylamino)benzoate

C13H17F3N2O2 — CID 176905565

IUPACtert-butyl 4-amino-3-(2,2,2-trifluoroethylamino)benzoate
SMILESCC(C)(C)OC(=O)c1ccc(N)c(NCC(F)(F)F)c1
InChIInChI=1S/C13H17F3N2O2/c1-12(2,3)20-11(19)8-4-5-9(17)10(6-8)18-7-13(14,15)16/h4-6,18H,7,17H2,1-3H3
InChIKeyTVBZAJLNIXGQRB-UHFFFAOYSA-N
MW290.29 g/mol
LogP3.20
Rot. Bonds3

About tert-butyl 4-amino-3-(2,2,2-trifluoroethylamino)benzoate

tert-butyl 4-amino-3-(2,2,2-trifluoroethylamino)benzoate (PubChem CID 176905565) has the molecular formula C13H17F3N2O2 and a molecular weight of 290.29 g/mol. Its IUPAC name is tert-butyl 4-amino-3-(2,2,2-trifluoroethylamino)benzoate.

Molecular Properties

Compound Nametert-butyl 4-amino-3-(2,2,2-trifluoroethylamino)benzoate
PubChem CID176905565
Molecular FormulaC13H17F3N2O2
Molecular Weight290.29 g/mol
Exact Mass290.12
IUPAC Nametert-butyl 4-amino-3-(2,2,2-trifluoroethylamino)benzoate
SMILESCC(C)(C)OC(=O)c1ccc(N)c(NCC(F)(F)F)c1
InChIInChI=1S/C13H17F3N2O2/c1-12(2,3)20-11(19)8-4-5-9(17)10(6-8)18-7-13(14,15)16/h4-6,18H,7,17H2,1-3H3
InChIKeyTVBZAJLNIXGQRB-UHFFFAOYSA-N
XLogP3.20
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-amino-3-(2,2,2-trifluoroethylamino)phenyl]carbamate
CID 171512326
tert-butyl 4-amino-3-[[(2S)-oxetan-2-yl]methylamino]benzoate
CID 155090490
methyl 4-amino-3-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]benzoate
CID 114167698
tert-butyl 4-amino-3-(1-bicyclo[1.1.1]pentanylamino)benzoate
CID 170645967
methyl 4-amino-3-[(2-ethoxy-2-methylpropyl)amino]benzoate
CID 114943924
tert-butyl 4-acetamido-3-aminobenzoate
CID 11032294
ethyl 4-amino-3-[2-(2,2,2-trifluoroethoxy)ethylamino]benzoate
CID 82777038
tert-butyl 4-fluoro-3-[2-(2,2,2-trifluoroethylamino)ethyl]benzoate
CID 139824302
4-amino-3-[(2-methoxy-2-methylpropyl)amino]-N-methylbenzamide
CID 104758803
ditert-butyl benzene-1,4-dicarboxylate;hydrazine
CID 70440346
methyl 4-amino-3-[(2-methyl-2-thiophen-2-ylpropyl)amino]benzoate
CID 82778099
tert-butyl 4-amino-3-(2-aminoimidazol-1-yl)benzoate
CID 10588382

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-amino-3-(2,2,2-trifluoroethylamino)benzoate?
The IUPAC name of tert-butyl 4-amino-3-(2,2,2-trifluoroethylamino)benzoate (CID 176905565) is tert-butyl 4-amino-3-(2,2,2-trifluoroethylamino)benzoate.
What is the SMILES notation for tert-butyl 4-amino-3-(2,2,2-trifluoroethylamino)benzoate?
The canonical SMILES for tert-butyl 4-amino-3-(2,2,2-trifluoroethylamino)benzoate is CC(C)(C)OC(=O)c1ccc(N)c(NCC(F)(F)F)c1.
What is the InChIKey of tert-butyl 4-amino-3-(2,2,2-trifluoroethylamino)benzoate?
The InChIKey is TVBZAJLNIXGQRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O2/c1-12(2,3)20-11(19)8-4-5-9(17)10(6-8)18-7-13(14,15)16/h4-6,18H,7,17H2,1-3H3.
What are the key properties of tert-butyl 4-amino-3-(2,2,2-trifluoroethylamino)benzoate?
tert-butyl 4-amino-3-(2,2,2-trifluoroethylamino)benzoate has a molecular weight of 290.29 g/mol, XLogP of 3.20, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-amino-3-(2,2,2-trifluoroethylamino)benzoate is sourced from PubChem (CID 176905565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).