1-(2-phenylethyl)-4-(trifluoromethylsulfanyl)pyrrole-2-carboxylic acid

C14H12F3NO2S — CID 71385412

IUPAC1-(2-phenylethyl)-4-(trifluoromethylsulfanyl)pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc(SC(F)(F)F)cn1CCc1ccccc1
InChIInChI=1S/C14H12F3NO2S/c15-14(16,17)21-11-8-12(13(19)20)18(9-11)7-6-10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H,19,20)
InChIKeyWUPONBWVULKXCM-UHFFFAOYSA-N
MW315.32 g/mol
LogP4.04
Rot. Bonds5

About 1-(2-phenylethyl)-4-(trifluoromethylsulfanyl)pyrrole-2-carboxylic acid

1-(2-phenylethyl)-4-(trifluoromethylsulfanyl)pyrrole-2-carboxylic acid (PubChem CID 71385412) has the molecular formula C14H12F3NO2S and a molecular weight of 315.32 g/mol. Its IUPAC name is 1-(2-phenylethyl)-4-(trifluoromethylsulfanyl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-phenylethyl)-4-(trifluoromethylsulfanyl)pyrrole-2-carboxylic acid
PubChem CID71385412
Molecular FormulaC14H12F3NO2S
Molecular Weight315.32 g/mol
Exact Mass315.05
IUPAC Name1-(2-phenylethyl)-4-(trifluoromethylsulfanyl)pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc(SC(F)(F)F)cn1CCc1ccccc1
InChIInChI=1S/C14H12F3NO2S/c15-14(16,17)21-11-8-12(13(19)20)18(9-11)7-6-10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H,19,20)
InChIKeyWUPONBWVULKXCM-UHFFFAOYSA-N
XLogP4.04
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-phenylethyl)-4-(trifluoromethylsulfanyl)pyrrole-2-carboxylic acid?
The IUPAC name of 1-(2-phenylethyl)-4-(trifluoromethylsulfanyl)pyrrole-2-carboxylic acid (CID 71385412) is 1-(2-phenylethyl)-4-(trifluoromethylsulfanyl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-(2-phenylethyl)-4-(trifluoromethylsulfanyl)pyrrole-2-carboxylic acid?
The canonical SMILES for 1-(2-phenylethyl)-4-(trifluoromethylsulfanyl)pyrrole-2-carboxylic acid is O=C(O)c1cc(SC(F)(F)F)cn1CCc1ccccc1.
What is the InChIKey of 1-(2-phenylethyl)-4-(trifluoromethylsulfanyl)pyrrole-2-carboxylic acid?
The InChIKey is WUPONBWVULKXCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NO2S/c15-14(16,17)21-11-8-12(13(19)20)18(9-11)7-6-10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H,19,20).
What are the key properties of 1-(2-phenylethyl)-4-(trifluoromethylsulfanyl)pyrrole-2-carboxylic acid?
1-(2-phenylethyl)-4-(trifluoromethylsulfanyl)pyrrole-2-carboxylic acid has a molecular weight of 315.32 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylethyl)-4-(trifluoromethylsulfanyl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 71385412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).