2-[2-amino-4-(trifluoromethyl)phenyl]-2-methyl-3-thiophen-2-ylpropanoic acid

C15H14F3NO2S — CID 117048759

IUPAC2-[2-amino-4-(trifluoromethyl)phenyl]-2-methyl-3-thiophen-2-ylpropanoic acid
SMILESCC(Cc1cccs1)(C(=O)O)c1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C15H14F3NO2S/c1-14(13(20)21,8-10-3-2-6-22-10)11-5-4-9(7-12(11)19)15(16,17)18/h2-7H,8,19H2,1H3,(H,20,21)
InChIKeyYACNPEGSEHMTKH-UHFFFAOYSA-N
MW329.34 g/mol
LogP3.93
Rot. Bonds4

About 2-[2-amino-4-(trifluoromethyl)phenyl]-2-methyl-3-thiophen-2-ylpropanoic acid

2-[2-amino-4-(trifluoromethyl)phenyl]-2-methyl-3-thiophen-2-ylpropanoic acid (PubChem CID 117048759) has the molecular formula C15H14F3NO2S and a molecular weight of 329.34 g/mol. Its IUPAC name is 2-[2-amino-4-(trifluoromethyl)phenyl]-2-methyl-3-thiophen-2-ylpropanoic acid.

Molecular Properties

Compound Name2-[2-amino-4-(trifluoromethyl)phenyl]-2-methyl-3-thiophen-2-ylpropanoic acid
PubChem CID117048759
Molecular FormulaC15H14F3NO2S
Molecular Weight329.34 g/mol
Exact Mass329.07
IUPAC Name2-[2-amino-4-(trifluoromethyl)phenyl]-2-methyl-3-thiophen-2-ylpropanoic acid
SMILESCC(Cc1cccs1)(C(=O)O)c1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C15H14F3NO2S/c1-14(13(20)21,8-10-3-2-6-22-10)11-5-4-9(7-12(11)19)15(16,17)18/h2-7H,8,19H2,1H3,(H,20,21)
InChIKeyYACNPEGSEHMTKH-UHFFFAOYSA-N
XLogP3.93
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.34
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2-Difluoro-2-(3-nitro-4-thiophen-3-ylphenyl)acetic acid
CID 126539500
2-(2-Amino-5-fluorophenyl)-2-methyl-3-thiophen-2-ylpropanoic acid
CID 117048756
2-(6-Amino-2,3-difluorophenyl)-2-methyl-3-thiophen-2-ylpropanoic acid
CID 117048758
2-(4-Amino-2-fluorophenyl)-2-methyl-3-thiophen-2-ylpropanoic acid
CID 117048761
Ethyl 2-(2-amino-5-fluorophenyl)-2-methyl-3-thiophen-2-ylpropanoate
CID 117048793
Ethyl 2-(6-amino-2,3-difluorophenyl)-2-methyl-3-thiophen-2-ylpropanoate
CID 117048795
2-Amino-6-fluoro-4-(thiophen-3-yl)benzoic acid
CID 165457102
3-(3-Amino-4-fluorophenyl)thiophene-2-carboxylic acid
CID 165495865
3-(5-Amino-2,3-difluorophenyl)thiophene-2-carboxylic acid
CID 165495967
3-(3-Amino-2,6-difluorophenyl)thiophene-2-carboxylic acid
CID 165957856
3-(3-Amino-4,5-difluorophenyl)thiophene-2-carboxylic acid
CID 165961364
[5-(2-Amino-phenyl)-thiophen-2-yl]-acetic acid methyl ester
CID 16116160

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-4-(trifluoromethyl)phenyl]-2-methyl-3-thiophen-2-ylpropanoic acid?
The IUPAC name of 2-[2-amino-4-(trifluoromethyl)phenyl]-2-methyl-3-thiophen-2-ylpropanoic acid (CID 117048759) is 2-[2-amino-4-(trifluoromethyl)phenyl]-2-methyl-3-thiophen-2-ylpropanoic acid.
What is the SMILES notation for 2-[2-amino-4-(trifluoromethyl)phenyl]-2-methyl-3-thiophen-2-ylpropanoic acid?
The canonical SMILES for 2-[2-amino-4-(trifluoromethyl)phenyl]-2-methyl-3-thiophen-2-ylpropanoic acid is CC(Cc1cccs1)(C(=O)O)c1ccc(C(F)(F)F)cc1N.
What is the InChIKey of 2-[2-amino-4-(trifluoromethyl)phenyl]-2-methyl-3-thiophen-2-ylpropanoic acid?
The InChIKey is YACNPEGSEHMTKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3NO2S/c1-14(13(20)21,8-10-3-2-6-22-10)11-5-4-9(7-12(11)19)15(16,17)18/h2-7H,8,19H2,1H3,(H,20,21).
What are the key properties of 2-[2-amino-4-(trifluoromethyl)phenyl]-2-methyl-3-thiophen-2-ylpropanoic acid?
2-[2-amino-4-(trifluoromethyl)phenyl]-2-methyl-3-thiophen-2-ylpropanoic acid has a molecular weight of 329.34 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-4-(trifluoromethyl)phenyl]-2-methyl-3-thiophen-2-ylpropanoic acid is sourced from PubChem (CID 117048759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).