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

C9H10F3NO2S — CID 79790762

IUPAC3,3,3-trifluoro-2-methyl-2-(thiophen-3-ylmethylamino)propanoic acid
SMILESCC(NCc1ccsc1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H10F3NO2S/c1-8(7(14)15,9(10,11)12)13-4-6-2-3-16-5-6/h2-3,5,13H,4H2,1H3,(H,14,15)
InChIKeyBXMQJZABQMJEDS-UHFFFAOYSA-N
MW253.24 g/mol
LogP2.24
Rot. Bonds4

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

3,3,3-trifluoro-2-methyl-2-(thiophen-3-ylmethylamino)propanoic acid (PubChem CID 79790762) 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-3-ylmethylamino)propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-(thiophen-3-ylmethylamino)propanoic acid
PubChem CID79790762
Molecular FormulaC9H10F3NO2S
Molecular Weight253.24 g/mol
Exact Mass253.04
IUPAC Name3,3,3-trifluoro-2-methyl-2-(thiophen-3-ylmethylamino)propanoic acid
SMILESCC(NCc1ccsc1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H10F3NO2S/c1-8(7(14)15,9(10,11)12)13-4-6-2-3-16-5-6/h2-3,5,13H,4H2,1H3,(H,14,15)
InChIKeyBXMQJZABQMJEDS-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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Related Compounds

2-(Thiophen-3-yl)-1,3-thiazolidine-4-carboxylic acid
CID 3283459
2-Thiophen-3-yl-1,3-thiazolidin-3-ium-4-carboxylate
CID 3283458
2-[Thiophen-3-ylmethyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258606
2-[Thiophen-3-ylmethylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79265903
3,3,3-Trifluoro-2-methyl-2-(2-thiophen-3-ylethylamino)propanoic acid
CID 79789913
3,3,3-Trifluoro-2-methyl-2-[[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]amino]propanoic acid
CID 79790516
2-[(5-Bromothiophen-3-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79791172
3,3,3-Trifluoro-2-methyl-2-(thiophene-3-carbonylamino)propanoic acid
CID 79796246
3,3,3-Trifluoro-2-methyl-2-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]propanoic acid
CID 79801255
3,3,3-Trifluoro-2-methyl-2-(thiophen-3-ylmethylcarbamoylamino)propanoic acid
CID 79801616
3,3,3-Trifluoro-2-methyl-2-[(4-methylthiophen-3-yl)methylcarbamoylamino]propanoic acid
CID 80250664
3,3,3-Trifluoro-2-[[methyl(thiophen-3-ylmethyl)amino]methyl]propanoic acid
CID 80996004

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-(thiophen-3-ylmethylamino)propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-(thiophen-3-ylmethylamino)propanoic acid (CID 79790762) is 3,3,3-trifluoro-2-methyl-2-(thiophen-3-ylmethylamino)propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-(thiophen-3-ylmethylamino)propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-(thiophen-3-ylmethylamino)propanoic acid is CC(NCc1ccsc1)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-(thiophen-3-ylmethylamino)propanoic acid?
The InChIKey is BXMQJZABQMJEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NO2S/c1-8(7(14)15,9(10,11)12)13-4-6-2-3-16-5-6/h2-3,5,13H,4H2,1H3,(H,14,15).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-(thiophen-3-ylmethylamino)propanoic acid?
3,3,3-trifluoro-2-methyl-2-(thiophen-3-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-3-ylmethylamino)propanoic acid is sourced from PubChem (CID 79790762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).