4-[(1S)-1-amino-2,2,2-trifluoroethyl]thiophene-2-carboxylic acid

C7H6F3NO2S — CID 131119129

IUPAC4-[(1S)-1-amino-2,2,2-trifluoroethyl]thiophene-2-carboxylic acid
SMILESN[C@@H](c1csc(C(=O)O)c1)C(F)(F)F
InChIInChI=1S/C7H6F3NO2S/c8-7(9,10)5(11)3-1-4(6(12)13)14-2-3/h1-2,5H,11H2,(H,12,13)/t5-/m0/s1
InChIKeyZNADEYSFFJZXAW-YFKPBYRVSA-N
MW225.19 g/mol
LogP2.01
Rot. Bonds2

About 4-[(1S)-1-amino-2,2,2-trifluoroethyl]thiophene-2-carboxylic acid

4-[(1S)-1-amino-2,2,2-trifluoroethyl]thiophene-2-carboxylic acid (PubChem CID 131119129) has the molecular formula C7H6F3NO2S and a molecular weight of 225.19 g/mol. Its IUPAC name is 4-[(1S)-1-amino-2,2,2-trifluoroethyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[(1S)-1-amino-2,2,2-trifluoroethyl]thiophene-2-carboxylic acid
PubChem CID131119129
Molecular FormulaC7H6F3NO2S
Molecular Weight225.19 g/mol
Exact Mass225.01
IUPAC Name4-[(1S)-1-amino-2,2,2-trifluoroethyl]thiophene-2-carboxylic acid
SMILESN[C@@H](c1csc(C(=O)O)c1)C(F)(F)F
InChIInChI=1S/C7H6F3NO2S/c8-7(9,10)5(11)3-1-4(6(12)13)14-2-3/h1-2,5H,11H2,(H,12,13)/t5-/m0/s1
InChIKeyZNADEYSFFJZXAW-YFKPBYRVSA-N
XLogP2.01
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.19
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-amino-2,2,2-trifluoroethyl]thiophene-2-carboxylic acid?
The IUPAC name of 4-[(1S)-1-amino-2,2,2-trifluoroethyl]thiophene-2-carboxylic acid (CID 131119129) is 4-[(1S)-1-amino-2,2,2-trifluoroethyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-[(1S)-1-amino-2,2,2-trifluoroethyl]thiophene-2-carboxylic acid?
The canonical SMILES for 4-[(1S)-1-amino-2,2,2-trifluoroethyl]thiophene-2-carboxylic acid is N[C@@H](c1csc(C(=O)O)c1)C(F)(F)F.
What is the InChIKey of 4-[(1S)-1-amino-2,2,2-trifluoroethyl]thiophene-2-carboxylic acid?
The InChIKey is ZNADEYSFFJZXAW-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H6F3NO2S/c8-7(9,10)5(11)3-1-4(6(12)13)14-2-3/h1-2,5H,11H2,(H,12,13)/t5-/m0/s1.
What are the key properties of 4-[(1S)-1-amino-2,2,2-trifluoroethyl]thiophene-2-carboxylic acid?
4-[(1S)-1-amino-2,2,2-trifluoroethyl]thiophene-2-carboxylic acid has a molecular weight of 225.19 g/mol, XLogP of 2.01, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-amino-2,2,2-trifluoroethyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 131119129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).