tert-butyl 2-[4-amino-2-(trifluoromethyl)phenyl]sulfanylacetate

C13H16F3NO2S — CID 116686790

IUPACtert-butyl 2-[4-amino-2-(trifluoromethyl)phenyl]sulfanylacetate
SMILESCC(C)(C)OC(=O)CSc1ccc(N)cc1C(F)(F)F
InChIInChI=1S/C13H16F3NO2S/c1-12(2,3)19-11(18)7-20-10-5-4-8(17)6-9(10)13(14,15)16/h4-6H,7,17H2,1-3H3
InChIKeyNGRFMYHHQFGZMR-UHFFFAOYSA-N
MW307.34 g/mol
LogP3.72
Rot. Bonds3

About tert-butyl 2-[4-amino-2-(trifluoromethyl)phenyl]sulfanylacetate

tert-butyl 2-[4-amino-2-(trifluoromethyl)phenyl]sulfanylacetate (PubChem CID 116686790) has the molecular formula C13H16F3NO2S and a molecular weight of 307.34 g/mol. Its IUPAC name is tert-butyl 2-[4-amino-2-(trifluoromethyl)phenyl]sulfanylacetate.

Molecular Properties

Compound Nametert-butyl 2-[4-amino-2-(trifluoromethyl)phenyl]sulfanylacetate
PubChem CID116686790
Molecular FormulaC13H16F3NO2S
Molecular Weight307.34 g/mol
Exact Mass307.09
IUPAC Nametert-butyl 2-[4-amino-2-(trifluoromethyl)phenyl]sulfanylacetate
SMILESCC(C)(C)OC(=O)CSc1ccc(N)cc1C(F)(F)F
InChIInChI=1S/C13H16F3NO2S/c1-12(2,3)19-11(18)7-20-10-5-4-8(17)6-9(10)13(14,15)16/h4-6H,7,17H2,1-3H3
InChIKeyNGRFMYHHQFGZMR-UHFFFAOYSA-N
XLogP3.72
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[4-amino-2-(trifluoromethyl)phenyl]sulfanylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(Methylsulfanyl)-3-(trifluoromethyl)aniline
CID 21904685
4-Ethylsulfanyl-3-(trifluoromethyl)aniline
CID 60926563
3-Methyl-4-(2,2,2-trifluoroethylsulfanyl)aniline
CID 13519350
Methyl 2-[[4-nitro-2-(trifluoromethyl)phenyl]thio]acetate
CID 16641128
4-(Isopropylthio)-3-(trifluoromethyl)aniline
CID 20376627
ethyl N-[[4-amino-2-(trifluoromethyl)phenyl]-methyl-oxo-lambda6-sulfanylidene]carbamate
CID 59674011
4-(Ethanesulfonyl)-3-(trifluoromethyl)aniline
CID 60925769
3-(Difluoromethyl)-4-(methylsulfanyl)aniline
CID 63735682
tert-butyl N-[2-[4-amino-2-(trifluoromethyl)phenyl]sulfanylethyl]carbamate
CID 90218037
tert-butyl N-[[5-amino-2-(difluoromethylsulfanyl)phenyl]methyl]-N-methylcarbamate
CID 144758213
Tert-butyl 2-[2-amino-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]sulfanylacetate
CID 145571542
Tert-butyl 3-[5-amino-2-(trifluoromethylsulfonyl)phenyl]propanoate
CID 149444650

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-amino-2-(trifluoromethyl)phenyl]sulfanylacetate?
The IUPAC name of tert-butyl 2-[4-amino-2-(trifluoromethyl)phenyl]sulfanylacetate (CID 116686790) is tert-butyl 2-[4-amino-2-(trifluoromethyl)phenyl]sulfanylacetate.
What is the SMILES notation for tert-butyl 2-[4-amino-2-(trifluoromethyl)phenyl]sulfanylacetate?
The canonical SMILES for tert-butyl 2-[4-amino-2-(trifluoromethyl)phenyl]sulfanylacetate is CC(C)(C)OC(=O)CSc1ccc(N)cc1C(F)(F)F.
What is the InChIKey of tert-butyl 2-[4-amino-2-(trifluoromethyl)phenyl]sulfanylacetate?
The InChIKey is NGRFMYHHQFGZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO2S/c1-12(2,3)19-11(18)7-20-10-5-4-8(17)6-9(10)13(14,15)16/h4-6H,7,17H2,1-3H3.
What are the key properties of tert-butyl 2-[4-amino-2-(trifluoromethyl)phenyl]sulfanylacetate?
tert-butyl 2-[4-amino-2-(trifluoromethyl)phenyl]sulfanylacetate has a molecular weight of 307.34 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-amino-2-(trifluoromethyl)phenyl]sulfanylacetate is sourced from PubChem (CID 116686790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).