2-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]propanoic acid

C11H12F3NO2S — CID 54959377

IUPAC2-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]propanoic acid
SMILESCC(NCc1ccc(SC(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C11H12F3NO2S/c1-7(10(16)17)15-6-8-2-4-9(5-3-8)18-11(12,13)14/h2-5,7,15H,6H2,1H3,(H,16,17)
InChIKeyGMBZMFRVQWENOO-UHFFFAOYSA-N
MW279.28 g/mol
LogP2.86
Rot. Bonds5

About 2-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]propanoic acid

2-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]propanoic acid (PubChem CID 54959377) has the molecular formula C11H12F3NO2S and a molecular weight of 279.28 g/mol. Its IUPAC name is 2-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]propanoic acid.

Molecular Properties

Compound Name2-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]propanoic acid
PubChem CID54959377
Molecular FormulaC11H12F3NO2S
Molecular Weight279.28 g/mol
Exact Mass279.05
IUPAC Name2-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]propanoic acid
SMILESCC(NCc1ccc(SC(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C11H12F3NO2S/c1-7(10(16)17)15-6-8-2-4-9(5-3-8)18-11(12,13)14/h2-5,7,15H,6H2,1H3,(H,16,17)
InChIKeyGMBZMFRVQWENOO-UHFFFAOYSA-N
XLogP2.86
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.28
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]propanoic acid 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

2-(4-Fluorophenyl)-1,3-thiazolidine-4-carboxylic acid
CID 2827731
2-[2-[4-(Aminomethyl)phenyl]sulfanylethylamino]acetic acid
CID 10466829
2-(3-Fluorophenyl)-1,3-thiazolidine-4-carboxylic acid
CID 496375
N-benzothioylalanine
CID 5097864
N-benzylalanine
CID 2747688
2-[2-(trifluoromethyl)phenyl]-1,3-thiazolidine-4-carboxylic Acid
CID 3291583
5-phenyl-3,4-dihydro-2H-1,4-thiazine-3-carboxylic acid
CID 118707255
2-[4-(Trifluoromethyl)phenyl]-1,3-thiazolidine-4-carboxylic acid
CID 500333
2-(2,4,6-Trifluorophenyl)-1,3-thiazolidine-4-carboxylic acid
CID 598736
(2R,4R)-2-(4-fluorophenyl)-1,3-thiazolidine-4-carboxylic acid
CID 728172
(4R)-2-(2,3-difluorophenyl)-1,3-thiazolidine-4-carboxylic acid
CID 54330427
2-(2-Fluorophenyl)-1,3-thiazolidine-4-carboxylic acid
CID 496374

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]propanoic acid?
The IUPAC name of 2-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]propanoic acid (CID 54959377) is 2-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]propanoic acid.
What is the SMILES notation for 2-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]propanoic acid?
The canonical SMILES for 2-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]propanoic acid is CC(NCc1ccc(SC(F)(F)F)cc1)C(=O)O.
What is the InChIKey of 2-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]propanoic acid?
The InChIKey is GMBZMFRVQWENOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO2S/c1-7(10(16)17)15-6-8-2-4-9(5-3-8)18-11(12,13)14/h2-5,7,15H,6H2,1H3,(H,16,17).
What are the key properties of 2-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]propanoic acid?
2-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]propanoic acid has a molecular weight of 279.28 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]propanoic acid is sourced from PubChem (CID 54959377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).