2-[[2-amino-5-(trifluoromethyl)phenyl]methylsulfanyl]-2-methylpropanoic acid

C12H14F3NO2S — CID 22620708

IUPAC2-[[2-amino-5-(trifluoromethyl)phenyl]methylsulfanyl]-2-methylpropanoic acid
SMILESCC(C)(SCc1cc(C(F)(F)F)ccc1N)C(=O)O
InChIInChI=1S/C12H14F3NO2S/c1-11(2,10(17)18)19-6-7-5-8(12(13,14)15)3-4-9(7)16/h3-5H,6,16H2,1-2H3,(H,17,18)
InChIKeyWRHQZXPQRXCPIR-UHFFFAOYSA-N
MW293.31 g/mol
LogP3.38
Rot. Bonds4

About 2-[[2-amino-5-(trifluoromethyl)phenyl]methylsulfanyl]-2-methylpropanoic acid

2-[[2-amino-5-(trifluoromethyl)phenyl]methylsulfanyl]-2-methylpropanoic acid (PubChem CID 22620708) has the molecular formula C12H14F3NO2S and a molecular weight of 293.31 g/mol. Its IUPAC name is 2-[[2-amino-5-(trifluoromethyl)phenyl]methylsulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[2-amino-5-(trifluoromethyl)phenyl]methylsulfanyl]-2-methylpropanoic acid
PubChem CID22620708
Molecular FormulaC12H14F3NO2S
Molecular Weight293.31 g/mol
Exact Mass293.07
IUPAC Name2-[[2-amino-5-(trifluoromethyl)phenyl]methylsulfanyl]-2-methylpropanoic acid
SMILESCC(C)(SCc1cc(C(F)(F)F)ccc1N)C(=O)O
InChIInChI=1S/C12H14F3NO2S/c1-11(2,10(17)18)19-6-7-5-8(12(13,14)15)3-4-9(7)16/h3-5H,6,16H2,1-2H3,(H,17,18)
InChIKeyWRHQZXPQRXCPIR-UHFFFAOYSA-N
XLogP3.38
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.31
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-amino-5-(trifluoromethyl)phenyl]methylsulfanyl]-2-methylpropanoic acid?
The IUPAC name of 2-[[2-amino-5-(trifluoromethyl)phenyl]methylsulfanyl]-2-methylpropanoic acid (CID 22620708) is 2-[[2-amino-5-(trifluoromethyl)phenyl]methylsulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[2-amino-5-(trifluoromethyl)phenyl]methylsulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[[2-amino-5-(trifluoromethyl)phenyl]methylsulfanyl]-2-methylpropanoic acid is CC(C)(SCc1cc(C(F)(F)F)ccc1N)C(=O)O.
What is the InChIKey of 2-[[2-amino-5-(trifluoromethyl)phenyl]methylsulfanyl]-2-methylpropanoic acid?
The InChIKey is WRHQZXPQRXCPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO2S/c1-11(2,10(17)18)19-6-7-5-8(12(13,14)15)3-4-9(7)16/h3-5H,6,16H2,1-2H3,(H,17,18).
What are the key properties of 2-[[2-amino-5-(trifluoromethyl)phenyl]methylsulfanyl]-2-methylpropanoic acid?
2-[[2-amino-5-(trifluoromethyl)phenyl]methylsulfanyl]-2-methylpropanoic acid has a molecular weight of 293.31 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-amino-5-(trifluoromethyl)phenyl]methylsulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 22620708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).