3,3,3-trifluoro-2-methyl-2-(thiophene-3-carbonylamino)propanoic acid

C9H8F3NO3S — CID 79796246

IUPAC3,3,3-trifluoro-2-methyl-2-(thiophene-3-carbonylamino)propanoic acid
SMILESCC(NC(=O)c1ccsc1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H8F3NO3S/c1-8(7(15)16,9(10,11)12)13-6(14)5-2-3-17-4-5/h2-4H,1H3,(H,13,14)(H,15,16)
InChIKeyPSDLEZRUEMTQQK-UHFFFAOYSA-N
MW267.23 g/mol
LogP1.88
Rot. Bonds3

About 3,3,3-trifluoro-2-methyl-2-(thiophene-3-carbonylamino)propanoic acid

3,3,3-trifluoro-2-methyl-2-(thiophene-3-carbonylamino)propanoic acid (PubChem CID 79796246) has the molecular formula C9H8F3NO3S and a molecular weight of 267.23 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-(thiophene-3-carbonylamino)propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-(thiophene-3-carbonylamino)propanoic acid
PubChem CID79796246
Molecular FormulaC9H8F3NO3S
Molecular Weight267.23 g/mol
Exact Mass267.02
IUPAC Name3,3,3-trifluoro-2-methyl-2-(thiophene-3-carbonylamino)propanoic acid
SMILESCC(NC(=O)c1ccsc1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H8F3NO3S/c1-8(7(15)16,9(10,11)12)13-6(14)5-2-3-17-4-5/h2-4H,1H3,(H,13,14)(H,15,16)
InChIKeyPSDLEZRUEMTQQK-UHFFFAOYSA-N
XLogP1.88
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.23
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-(thiophene-3-carbonylamino)propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-(thiophene-3-carbonylamino)propanoic acid (CID 79796246) is 3,3,3-trifluoro-2-methyl-2-(thiophene-3-carbonylamino)propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-(thiophene-3-carbonylamino)propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-(thiophene-3-carbonylamino)propanoic acid is CC(NC(=O)c1ccsc1)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-(thiophene-3-carbonylamino)propanoic acid?
The InChIKey is PSDLEZRUEMTQQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NO3S/c1-8(7(15)16,9(10,11)12)13-6(14)5-2-3-17-4-5/h2-4H,1H3,(H,13,14)(H,15,16).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-(thiophene-3-carbonylamino)propanoic acid?
3,3,3-trifluoro-2-methyl-2-(thiophene-3-carbonylamino)propanoic acid has a molecular weight of 267.23 g/mol, XLogP of 1.88, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methyl-2-(thiophene-3-carbonylamino)propanoic acid is sourced from PubChem (CID 79796246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).