1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2-carboxylic acid

C13H10F3NO2 — CID 43477086

IUPAC1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2-carboxylic acid
SMILESO=C(O)c1cccn1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H10F3NO2/c14-13(15,16)10-4-1-3-9(7-10)8-17-6-2-5-11(17)12(18)19/h1-7H,8H2,(H,18,19)
InChIKeyIZZFFFWKDZVESP-UHFFFAOYSA-N
MW269.22 g/mol
LogP3.25
Rot. Bonds3

About 1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2-carboxylic acid

1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2-carboxylic acid (PubChem CID 43477086) has the molecular formula C13H10F3NO2 and a molecular weight of 269.22 g/mol. Its IUPAC name is 1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2-carboxylic acid
PubChem CID43477086
Molecular FormulaC13H10F3NO2
Molecular Weight269.22 g/mol
Exact Mass269.07
IUPAC Name1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2-carboxylic acid
SMILESO=C(O)c1cccn1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H10F3NO2/c14-13(15,16)10-4-1-3-9(7-10)8-17-6-2-5-11(17)12(18)19/h1-7H,8H2,(H,18,19)
InChIKeyIZZFFFWKDZVESP-UHFFFAOYSA-N
XLogP3.25
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.22
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2-carboxylic acid?
The IUPAC name of 1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2-carboxylic acid (CID 43477086) is 1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2-carboxylic acid is O=C(O)c1cccn1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2-carboxylic acid?
The InChIKey is IZZFFFWKDZVESP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO2/c14-13(15,16)10-4-1-3-9(7-10)8-17-6-2-5-11(17)12(18)19/h1-7H,8H2,(H,18,19).
What are the key properties of 1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2-carboxylic acid?
1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2-carboxylic acid has a molecular weight of 269.22 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 43477086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).