5-[[3-(trifluoromethyl)pyrrolidin-1-yl]methyl]thiophene-2-carboxylic acid

C11H12F3NO2S — CID 114271913

IUPAC5-[[3-(trifluoromethyl)pyrrolidin-1-yl]methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CN2CCC(C(F)(F)F)C2)s1
InChIInChI=1S/C11H12F3NO2S/c12-11(13,14)7-3-4-15(5-7)6-8-1-2-9(18-8)10(16)17/h1-2,7H,3-6H2,(H,16,17)
InChIKeyATLZATMQZIESIT-UHFFFAOYSA-N
MW279.28 g/mol
LogP2.83
Rot. Bonds3

About 5-[[3-(trifluoromethyl)pyrrolidin-1-yl]methyl]thiophene-2-carboxylic acid

5-[[3-(trifluoromethyl)pyrrolidin-1-yl]methyl]thiophene-2-carboxylic acid (PubChem CID 114271913) has the molecular formula C11H12F3NO2S and a molecular weight of 279.28 g/mol. Its IUPAC name is 5-[[3-(trifluoromethyl)pyrrolidin-1-yl]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[3-(trifluoromethyl)pyrrolidin-1-yl]methyl]thiophene-2-carboxylic acid
PubChem CID114271913
Molecular FormulaC11H12F3NO2S
Molecular Weight279.28 g/mol
Exact Mass279.05
IUPAC Name5-[[3-(trifluoromethyl)pyrrolidin-1-yl]methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CN2CCC(C(F)(F)F)C2)s1
InChIInChI=1S/C11H12F3NO2S/c12-11(13,14)7-3-4-15(5-7)6-8-1-2-9(18-8)10(16)17/h1-2,7H,3-6H2,(H,16,17)
InChIKeyATLZATMQZIESIT-UHFFFAOYSA-N
XLogP2.83
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.28
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-(trifluoromethyl)pyrrolidin-1-yl]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[3-(trifluoromethyl)pyrrolidin-1-yl]methyl]thiophene-2-carboxylic acid (CID 114271913) is 5-[[3-(trifluoromethyl)pyrrolidin-1-yl]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[3-(trifluoromethyl)pyrrolidin-1-yl]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[3-(trifluoromethyl)pyrrolidin-1-yl]methyl]thiophene-2-carboxylic acid is O=C(O)c1ccc(CN2CCC(C(F)(F)F)C2)s1.
What is the InChIKey of 5-[[3-(trifluoromethyl)pyrrolidin-1-yl]methyl]thiophene-2-carboxylic acid?
The InChIKey is ATLZATMQZIESIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO2S/c12-11(13,14)7-3-4-15(5-7)6-8-1-2-9(18-8)10(16)17/h1-2,7H,3-6H2,(H,16,17).
What are the key properties of 5-[[3-(trifluoromethyl)pyrrolidin-1-yl]methyl]thiophene-2-carboxylic acid?
5-[[3-(trifluoromethyl)pyrrolidin-1-yl]methyl]thiophene-2-carboxylic acid has a molecular weight of 279.28 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(trifluoromethyl)pyrrolidin-1-yl]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 114271913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).