4-(2,2,2-trifluoroethylsulfanyl)pyrrolidine-2-carboxylic acid

C7H10F3NO2S — CID 18446335

IUPAC4-(2,2,2-trifluoroethylsulfanyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CC(SCC(F)(F)F)CN1
InChIInChI=1S/C7H10F3NO2S/c8-7(9,10)3-14-4-1-5(6(12)13)11-2-4/h4-5,11H,1-3H2,(H,12,13)
InChIKeyCWQJFMOBMLREAC-UHFFFAOYSA-N
MW229.22 g/mol
LogP1.10
Rot. Bonds3

About 4-(2,2,2-trifluoroethylsulfanyl)pyrrolidine-2-carboxylic acid

4-(2,2,2-trifluoroethylsulfanyl)pyrrolidine-2-carboxylic acid (PubChem CID 18446335) has the molecular formula C7H10F3NO2S and a molecular weight of 229.22 g/mol. Its IUPAC name is 4-(2,2,2-trifluoroethylsulfanyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-(2,2,2-trifluoroethylsulfanyl)pyrrolidine-2-carboxylic acid
PubChem CID18446335
Molecular FormulaC7H10F3NO2S
Molecular Weight229.22 g/mol
Exact Mass229.04
IUPAC Name4-(2,2,2-trifluoroethylsulfanyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CC(SCC(F)(F)F)CN1
InChIInChI=1S/C7H10F3NO2S/c8-7(9,10)3-14-4-1-5(6(12)13)11-2-4/h4-5,11H,1-3H2,(H,12,13)
InChIKeyCWQJFMOBMLREAC-UHFFFAOYSA-N
XLogP1.10
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.22
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2,2-trifluoroethylsulfanyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 4-(2,2,2-trifluoroethylsulfanyl)pyrrolidine-2-carboxylic acid (CID 18446335) is 4-(2,2,2-trifluoroethylsulfanyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-(2,2,2-trifluoroethylsulfanyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-(2,2,2-trifluoroethylsulfanyl)pyrrolidine-2-carboxylic acid is O=C(O)C1CC(SCC(F)(F)F)CN1.
What is the InChIKey of 4-(2,2,2-trifluoroethylsulfanyl)pyrrolidine-2-carboxylic acid?
The InChIKey is CWQJFMOBMLREAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3NO2S/c8-7(9,10)3-14-4-1-5(6(12)13)11-2-4/h4-5,11H,1-3H2,(H,12,13).
What are the key properties of 4-(2,2,2-trifluoroethylsulfanyl)pyrrolidine-2-carboxylic acid?
4-(2,2,2-trifluoroethylsulfanyl)pyrrolidine-2-carboxylic acid has a molecular weight of 229.22 g/mol, XLogP of 1.10, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,2-trifluoroethylsulfanyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18446335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).