3,3,3-trifluoro-2-methyl-2-(thiophen-2-ylmethylamino)propanoic acid

C9H10F3NO2S — CID 79790963

IUPAC3,3,3-trifluoro-2-methyl-2-(thiophen-2-ylmethylamino)propanoic acid
SMILESCC(NCc1cccs1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H10F3NO2S/c1-8(7(14)15,9(10,11)12)13-5-6-3-2-4-16-6/h2-4,13H,5H2,1H3,(H,14,15)
InChIKeyLHVBFLCBKUUYDA-UHFFFAOYSA-N
MW253.24 g/mol
LogP2.24
Rot. Bonds4

About 3,3,3-trifluoro-2-methyl-2-(thiophen-2-ylmethylamino)propanoic acid

3,3,3-trifluoro-2-methyl-2-(thiophen-2-ylmethylamino)propanoic acid (PubChem CID 79790963) has the molecular formula C9H10F3NO2S and a molecular weight of 253.24 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-(thiophen-2-ylmethylamino)propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-(thiophen-2-ylmethylamino)propanoic acid
PubChem CID79790963
Molecular FormulaC9H10F3NO2S
Molecular Weight253.24 g/mol
Exact Mass253.04
IUPAC Name3,3,3-trifluoro-2-methyl-2-(thiophen-2-ylmethylamino)propanoic acid
SMILESCC(NCc1cccs1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H10F3NO2S/c1-8(7(14)15,9(10,11)12)13-5-6-3-2-4-16-6/h2-4,13H,5H2,1H3,(H,14,15)
InChIKeyLHVBFLCBKUUYDA-UHFFFAOYSA-N
XLogP2.24
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.24
LogP ≤ 52.24
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-(thiophen-2-ylmethylamino)propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-(thiophen-2-ylmethylamino)propanoic acid (CID 79790963) is 3,3,3-trifluoro-2-methyl-2-(thiophen-2-ylmethylamino)propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-(thiophen-2-ylmethylamino)propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-(thiophen-2-ylmethylamino)propanoic acid is CC(NCc1cccs1)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-(thiophen-2-ylmethylamino)propanoic acid?
The InChIKey is LHVBFLCBKUUYDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NO2S/c1-8(7(14)15,9(10,11)12)13-5-6-3-2-4-16-6/h2-4,13H,5H2,1H3,(H,14,15).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-(thiophen-2-ylmethylamino)propanoic acid?
3,3,3-trifluoro-2-methyl-2-(thiophen-2-ylmethylamino)propanoic acid has a molecular weight of 253.24 g/mol, XLogP of 2.24, 4 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-(thiophen-2-ylmethylamino)propanoic acid is sourced from PubChem (CID 79790963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).