3-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]thiophene-2-carboxylic acid

C11H14F3NO2S — CID 55246666

IUPAC3-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]thiophene-2-carboxylic acid
SMILESCC(C)N(Cc1ccsc1C(=O)O)CC(F)(F)F
InChIInChI=1S/C11H14F3NO2S/c1-7(2)15(6-11(12,13)14)5-8-3-4-18-9(8)10(16)17/h3-4,7H,5-6H2,1-2H3,(H,16,17)
InChIKeyPORMCDIIGIUIKZ-UHFFFAOYSA-N
MW281.30 g/mol
LogP3.22
Rot. Bonds5

About 3-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]thiophene-2-carboxylic acid

3-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]thiophene-2-carboxylic acid (PubChem CID 55246666) has the molecular formula C11H14F3NO2S and a molecular weight of 281.30 g/mol. Its IUPAC name is 3-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]thiophene-2-carboxylic acid
PubChem CID55246666
Molecular FormulaC11H14F3NO2S
Molecular Weight281.30 g/mol
Exact Mass281.07
IUPAC Name3-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]thiophene-2-carboxylic acid
SMILESCC(C)N(Cc1ccsc1C(=O)O)CC(F)(F)F
InChIInChI=1S/C11H14F3NO2S/c1-7(2)15(6-11(12,13)14)5-8-3-4-18-9(8)10(16)17/h3-4,7H,5-6H2,1-2H3,(H,16,17)
InChIKeyPORMCDIIGIUIKZ-UHFFFAOYSA-N
XLogP3.22
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.30
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]thiophene-2-carboxylic acid (CID 55246666) is 3-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]thiophene-2-carboxylic acid is CC(C)N(Cc1ccsc1C(=O)O)CC(F)(F)F.
What is the InChIKey of 3-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]thiophene-2-carboxylic acid?
The InChIKey is PORMCDIIGIUIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NO2S/c1-7(2)15(6-11(12,13)14)5-8-3-4-18-9(8)10(16)17/h3-4,7H,5-6H2,1-2H3,(H,16,17).
What are the key properties of 3-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]thiophene-2-carboxylic acid?
3-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]thiophene-2-carboxylic acid has a molecular weight of 281.30 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 55246666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).