2-amino-3,3,3-trifluoro-2-(5-methylthiophen-3-yl)propanoic acid

C8H8F3NO2S — CID 65104317

IUPAC2-amino-3,3,3-trifluoro-2-(5-methylthiophen-3-yl)propanoic acid
SMILESCc1cc(C(N)(C(=O)O)C(F)(F)F)cs1
InChIInChI=1S/C8H8F3NO2S/c1-4-2-5(3-15-4)7(12,6(13)14)8(9,10)11/h2-3H,12H2,1H3,(H,13,14)
InChIKeyDVZUAWNHYVPEKT-UHFFFAOYSA-N
MW239.22 g/mol
LogP1.86
Rot. Bonds2

About 2-amino-3,3,3-trifluoro-2-(5-methylthiophen-3-yl)propanoic acid

2-amino-3,3,3-trifluoro-2-(5-methylthiophen-3-yl)propanoic acid (PubChem CID 65104317) has the molecular formula C8H8F3NO2S and a molecular weight of 239.22 g/mol. Its IUPAC name is 2-amino-3,3,3-trifluoro-2-(5-methylthiophen-3-yl)propanoic acid.

Molecular Properties

Compound Name2-amino-3,3,3-trifluoro-2-(5-methylthiophen-3-yl)propanoic acid
PubChem CID65104317
Molecular FormulaC8H8F3NO2S
Molecular Weight239.22 g/mol
Exact Mass239.02
IUPAC Name2-amino-3,3,3-trifluoro-2-(5-methylthiophen-3-yl)propanoic acid
SMILESCc1cc(C(N)(C(=O)O)C(F)(F)F)cs1
InChIInChI=1S/C8H8F3NO2S/c1-4-2-5(3-15-4)7(12,6(13)14)8(9,10)11/h2-3H,12H2,1H3,(H,13,14)
InChIKeyDVZUAWNHYVPEKT-UHFFFAOYSA-N
XLogP1.86
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.22
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3,3,3-trifluoro-2-(5-methylthiophen-3-yl)propanoic acid?
The IUPAC name of 2-amino-3,3,3-trifluoro-2-(5-methylthiophen-3-yl)propanoic acid (CID 65104317) is 2-amino-3,3,3-trifluoro-2-(5-methylthiophen-3-yl)propanoic acid.
What is the SMILES notation for 2-amino-3,3,3-trifluoro-2-(5-methylthiophen-3-yl)propanoic acid?
The canonical SMILES for 2-amino-3,3,3-trifluoro-2-(5-methylthiophen-3-yl)propanoic acid is Cc1cc(C(N)(C(=O)O)C(F)(F)F)cs1.
What is the InChIKey of 2-amino-3,3,3-trifluoro-2-(5-methylthiophen-3-yl)propanoic acid?
The InChIKey is DVZUAWNHYVPEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3NO2S/c1-4-2-5(3-15-4)7(12,6(13)14)8(9,10)11/h2-3H,12H2,1H3,(H,13,14).
What are the key properties of 2-amino-3,3,3-trifluoro-2-(5-methylthiophen-3-yl)propanoic acid?
2-amino-3,3,3-trifluoro-2-(5-methylthiophen-3-yl)propanoic acid has a molecular weight of 239.22 g/mol, XLogP of 1.86, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3,3,3-trifluoro-2-(5-methylthiophen-3-yl)propanoic acid is sourced from PubChem (CID 65104317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).