1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]pyrrolidine-2-carboxylic acid

C14H16F3NO2S — CID 43442034

IUPAC1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1CCSc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H16F3NO2S/c15-14(16,17)10-3-1-4-11(9-10)21-8-7-18-6-2-5-12(18)13(19)20/h1,3-4,9,12H,2,5-8H2,(H,19,20)
InChIKeyAAVWVVSTMIBNOX-UHFFFAOYSA-N
MW319.35 g/mol
LogP3.35
Rot. Bonds5

About 1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]pyrrolidine-2-carboxylic acid

1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]pyrrolidine-2-carboxylic acid (PubChem CID 43442034) has the molecular formula C14H16F3NO2S and a molecular weight of 319.35 g/mol. Its IUPAC name is 1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]pyrrolidine-2-carboxylic acid
PubChem CID43442034
Molecular FormulaC14H16F3NO2S
Molecular Weight319.35 g/mol
Exact Mass319.09
IUPAC Name1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1CCSc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H16F3NO2S/c15-14(16,17)10-3-1-4-11(9-10)21-8-7-18-6-2-5-12(18)13(19)20/h1,3-4,9,12H,2,5-8H2,(H,19,20)
InChIKeyAAVWVVSTMIBNOX-UHFFFAOYSA-N
XLogP3.35
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.35
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]pyrrolidine-2-carboxylic acid (CID 43442034) is 1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1CCSc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]pyrrolidine-2-carboxylic acid?
The InChIKey is AAVWVVSTMIBNOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO2S/c15-14(16,17)10-3-1-4-11(9-10)21-8-7-18-6-2-5-12(18)13(19)20/h1,3-4,9,12H,2,5-8H2,(H,19,20).
What are the key properties of 1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]pyrrolidine-2-carboxylic acid?
1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]pyrrolidine-2-carboxylic acid has a molecular weight of 319.35 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 43442034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).