5-[(E)-2-phenylethenyl]-3-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid

C14H10F3NO2 — CID 141269493

IUPAC5-[(E)-2-phenylethenyl]-3-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid
SMILESO=C(O)c1[nH]c(/C=C/c2ccccc2)cc1C(F)(F)F
InChIInChI=1S/C14H10F3NO2/c15-14(16,17)11-8-10(18-12(11)13(19)20)7-6-9-4-2-1-3-5-9/h1-8,18H,(H,19,20)/b7-6+
InChIKeyPYPNANWWYYOIOC-VOTSOKGWSA-N
MW281.23 g/mol
LogP3.90
Rot. Bonds3

About 5-[(E)-2-phenylethenyl]-3-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid

5-[(E)-2-phenylethenyl]-3-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid (PubChem CID 141269493) has the molecular formula C14H10F3NO2 and a molecular weight of 281.23 g/mol. Its IUPAC name is 5-[(E)-2-phenylethenyl]-3-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-[(E)-2-phenylethenyl]-3-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid
PubChem CID141269493
Molecular FormulaC14H10F3NO2
Molecular Weight281.23 g/mol
Exact Mass281.07
IUPAC Name5-[(E)-2-phenylethenyl]-3-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid
SMILESO=C(O)c1[nH]c(/C=C/c2ccccc2)cc1C(F)(F)F
InChIInChI=1S/C14H10F3NO2/c15-14(16,17)11-8-10(18-12(11)13(19)20)7-6-9-4-2-1-3-5-9/h1-8,18H,(H,19,20)/b7-6+
InChIKeyPYPNANWWYYOIOC-VOTSOKGWSA-N
XLogP3.90
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.23
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-phenylethenyl]-3-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 5-[(E)-2-phenylethenyl]-3-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid (CID 141269493) is 5-[(E)-2-phenylethenyl]-3-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 5-[(E)-2-phenylethenyl]-3-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 5-[(E)-2-phenylethenyl]-3-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid is O=C(O)c1[nH]c(/C=C/c2ccccc2)cc1C(F)(F)F.
What is the InChIKey of 5-[(E)-2-phenylethenyl]-3-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid?
The InChIKey is PYPNANWWYYOIOC-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H10F3NO2/c15-14(16,17)11-8-10(18-12(11)13(19)20)7-6-9-4-2-1-3-5-9/h1-8,18H,(H,19,20)/b7-6+.
What are the key properties of 5-[(E)-2-phenylethenyl]-3-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid?
5-[(E)-2-phenylethenyl]-3-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid has a molecular weight of 281.23 g/mol, XLogP of 3.90, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-phenylethenyl]-3-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 141269493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).