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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Related Compounds

CID 3055286
CID 3055286
CID 9794067
CID 9794067
CID 21119038
CID 21119038
CID 154621469
CID 154621469
CID 113416
CID 113416
CID 78990502
CID 78990502
CID 79790516
CID 79790516
CID 79790762
CID 79790762
CID 79795218
CID 79795218
CID 79795737
CID 79795737
CID 79796148
CID 79796148
CID 79796326
CID 79796326

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).