5-[4-bromo-3-(trifluoromethyl)phenyl]-1-ethylpyrrole-2-carboxylic acid

C14H11BrF3NO2 — CID 64855538

IUPAC5-[4-bromo-3-(trifluoromethyl)phenyl]-1-ethylpyrrole-2-carboxylic acid
SMILESCCn1c(C(=O)O)ccc1-c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C14H11BrF3NO2/c1-2-19-11(5-6-12(19)13(20)21)8-3-4-10(15)9(7-8)14(16,17)18/h3-7H,2H2,1H3,(H,20,21)
InChIKeyMCUDONPIPDKOHH-UHFFFAOYSA-N
MW362.15 g/mol
LogP4.65
Rot. Bonds3

About 5-[4-bromo-3-(trifluoromethyl)phenyl]-1-ethylpyrrole-2-carboxylic acid

5-[4-bromo-3-(trifluoromethyl)phenyl]-1-ethylpyrrole-2-carboxylic acid (PubChem CID 64855538) has the molecular formula C14H11BrF3NO2 and a molecular weight of 362.15 g/mol. Its IUPAC name is 5-[4-bromo-3-(trifluoromethyl)phenyl]-1-ethylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-bromo-3-(trifluoromethyl)phenyl]-1-ethylpyrrole-2-carboxylic acid
PubChem CID64855538
Molecular FormulaC14H11BrF3NO2
Molecular Weight362.15 g/mol
Exact Mass360.99
IUPAC Name5-[4-bromo-3-(trifluoromethyl)phenyl]-1-ethylpyrrole-2-carboxylic acid
SMILESCCn1c(C(=O)O)ccc1-c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C14H11BrF3NO2/c1-2-19-11(5-6-12(19)13(20)21)8-3-4-10(15)9(7-8)14(16,17)18/h3-7H,2H2,1H3,(H,20,21)
InChIKeyMCUDONPIPDKOHH-UHFFFAOYSA-N
XLogP4.65
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.15
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[4-bromo-3-(trifluoromethyl)phenyl]-1-ethylpyrrole-2-carboxylic acid?
The IUPAC name of 5-[4-bromo-3-(trifluoromethyl)phenyl]-1-ethylpyrrole-2-carboxylic acid (CID 64855538) is 5-[4-bromo-3-(trifluoromethyl)phenyl]-1-ethylpyrrole-2-carboxylic acid.
What is the SMILES notation for 5-[4-bromo-3-(trifluoromethyl)phenyl]-1-ethylpyrrole-2-carboxylic acid?
The canonical SMILES for 5-[4-bromo-3-(trifluoromethyl)phenyl]-1-ethylpyrrole-2-carboxylic acid is CCn1c(C(=O)O)ccc1-c1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of 5-[4-bromo-3-(trifluoromethyl)phenyl]-1-ethylpyrrole-2-carboxylic acid?
The InChIKey is MCUDONPIPDKOHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrF3NO2/c1-2-19-11(5-6-12(19)13(20)21)8-3-4-10(15)9(7-8)14(16,17)18/h3-7H,2H2,1H3,(H,20,21).
What are the key properties of 5-[4-bromo-3-(trifluoromethyl)phenyl]-1-ethylpyrrole-2-carboxylic acid?
5-[4-bromo-3-(trifluoromethyl)phenyl]-1-ethylpyrrole-2-carboxylic acid has a molecular weight of 362.15 g/mol, XLogP of 4.65, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-bromo-3-(trifluoromethyl)phenyl]-1-ethylpyrrole-2-carboxylic acid is sourced from PubChem (CID 64855538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).