1-(2,5-dichlorothiophene-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C11H8Cl2F3NO3S — CID 107959625

IUPAC1-(2,5-dichlorothiophene-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(c1cc(Cl)sc1Cl)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C11H8Cl2F3NO3S/c12-6-3-5(7(13)21-6)8(18)17-2-1-10(4-17,9(19)20)11(14,15)16/h3H,1-2,4H2,(H,19,20)
InChIKeyLESLOJTYUWJAAS-UHFFFAOYSA-N
MW362.16 g/mol
LogP3.53
Rot. Bonds2

About 1-(2,5-dichlorothiophene-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-(2,5-dichlorothiophene-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 107959625) has the molecular formula C11H8Cl2F3NO3S and a molecular weight of 362.16 g/mol. Its IUPAC name is 1-(2,5-dichlorothiophene-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2,5-dichlorothiophene-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID107959625
Molecular FormulaC11H8Cl2F3NO3S
Molecular Weight362.16 g/mol
Exact Mass360.96
IUPAC Name1-(2,5-dichlorothiophene-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(c1cc(Cl)sc1Cl)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C11H8Cl2F3NO3S/c12-6-3-5(7(13)21-6)8(18)17-2-1-10(4-17,9(19)20)11(14,15)16/h3H,1-2,4H2,(H,19,20)
InChIKeyLESLOJTYUWJAAS-UHFFFAOYSA-N
XLogP3.53
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.16
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dichlorothiophene-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2,5-dichlorothiophene-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 107959625) is 1-(2,5-dichlorothiophene-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2,5-dichlorothiophene-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2,5-dichlorothiophene-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(c1cc(Cl)sc1Cl)N1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-(2,5-dichlorothiophene-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is LESLOJTYUWJAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Cl2F3NO3S/c12-6-3-5(7(13)21-6)8(18)17-2-1-10(4-17,9(19)20)11(14,15)16/h3H,1-2,4H2,(H,19,20).
What are the key properties of 1-(2,5-dichlorothiophene-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(2,5-dichlorothiophene-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 362.16 g/mol, XLogP of 3.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dichlorothiophene-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 107959625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).