1-[5-bromo-2-(trifluoromethyl)phenyl]-2-ethylpyrrolidine-2-carboxylic acid

C14H15BrF3NO2 — CID 107285669

IUPAC1-[5-bromo-2-(trifluoromethyl)phenyl]-2-ethylpyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1c1cc(Br)ccc1C(F)(F)F
InChIInChI=1S/C14H15BrF3NO2/c1-2-13(12(20)21)6-3-7-19(13)11-8-9(15)4-5-10(11)14(16,17)18/h4-5,8H,2-3,6-7H2,1H3,(H,20,21)
InChIKeyJSIAGZBXDRHLOS-UHFFFAOYSA-N
MW366.18 g/mol
LogP4.30
Rot. Bonds3

About 1-[5-bromo-2-(trifluoromethyl)phenyl]-2-ethylpyrrolidine-2-carboxylic acid

1-[5-bromo-2-(trifluoromethyl)phenyl]-2-ethylpyrrolidine-2-carboxylic acid (PubChem CID 107285669) has the molecular formula C14H15BrF3NO2 and a molecular weight of 366.18 g/mol. Its IUPAC name is 1-[5-bromo-2-(trifluoromethyl)phenyl]-2-ethylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[5-bromo-2-(trifluoromethyl)phenyl]-2-ethylpyrrolidine-2-carboxylic acid
PubChem CID107285669
Molecular FormulaC14H15BrF3NO2
Molecular Weight366.18 g/mol
Exact Mass365.02
IUPAC Name1-[5-bromo-2-(trifluoromethyl)phenyl]-2-ethylpyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1c1cc(Br)ccc1C(F)(F)F
InChIInChI=1S/C14H15BrF3NO2/c1-2-13(12(20)21)6-3-7-19(13)11-8-9(15)4-5-10(11)14(16,17)18/h4-5,8H,2-3,6-7H2,1H3,(H,20,21)
InChIKeyJSIAGZBXDRHLOS-UHFFFAOYSA-N
XLogP4.30
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.18
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-(trifluoromethyl)phenyl]-2-ethylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[5-bromo-2-(trifluoromethyl)phenyl]-2-ethylpyrrolidine-2-carboxylic acid (CID 107285669) is 1-[5-bromo-2-(trifluoromethyl)phenyl]-2-ethylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[5-bromo-2-(trifluoromethyl)phenyl]-2-ethylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[5-bromo-2-(trifluoromethyl)phenyl]-2-ethylpyrrolidine-2-carboxylic acid is CCC1(C(=O)O)CCCN1c1cc(Br)ccc1C(F)(F)F.
What is the InChIKey of 1-[5-bromo-2-(trifluoromethyl)phenyl]-2-ethylpyrrolidine-2-carboxylic acid?
The InChIKey is JSIAGZBXDRHLOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrF3NO2/c1-2-13(12(20)21)6-3-7-19(13)11-8-9(15)4-5-10(11)14(16,17)18/h4-5,8H,2-3,6-7H2,1H3,(H,20,21).
What are the key properties of 1-[5-bromo-2-(trifluoromethyl)phenyl]-2-ethylpyrrolidine-2-carboxylic acid?
1-[5-bromo-2-(trifluoromethyl)phenyl]-2-ethylpyrrolidine-2-carboxylic acid has a molecular weight of 366.18 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-(trifluoromethyl)phenyl]-2-ethylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 107285669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).