3-[1-[5-bromo-2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]propanoic acid

C14H15BrF3NO2 — CID 107285629

IUPAC3-[1-[5-bromo-2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]propanoic acid
SMILESO=C(O)CCC1CCN(c2cc(Br)ccc2C(F)(F)F)C1
InChIInChI=1S/C14H15BrF3NO2/c15-10-2-3-11(14(16,17)18)12(7-10)19-6-5-9(8-19)1-4-13(20)21/h2-3,7,9H,1,4-6,8H2,(H,20,21)
InChIKeyKGCRUZAYJNJKQL-UHFFFAOYSA-N
MW366.18 g/mol
LogP4.16
Rot. Bonds4

About 3-[1-[5-bromo-2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]propanoic acid

3-[1-[5-bromo-2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]propanoic acid (PubChem CID 107285629) has the molecular formula C14H15BrF3NO2 and a molecular weight of 366.18 g/mol. Its IUPAC name is 3-[1-[5-bromo-2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[5-bromo-2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]propanoic acid
PubChem CID107285629
Molecular FormulaC14H15BrF3NO2
Molecular Weight366.18 g/mol
Exact Mass365.02
IUPAC Name3-[1-[5-bromo-2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]propanoic acid
SMILESO=C(O)CCC1CCN(c2cc(Br)ccc2C(F)(F)F)C1
InChIInChI=1S/C14H15BrF3NO2/c15-10-2-3-11(14(16,17)18)12(7-10)19-6-5-9(8-19)1-4-13(20)21/h2-3,7,9H,1,4-6,8H2,(H,20,21)
InChIKeyKGCRUZAYJNJKQL-UHFFFAOYSA-N
XLogP4.16
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.18
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[5-bromo-2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]propanoic acid?
The IUPAC name of 3-[1-[5-bromo-2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]propanoic acid (CID 107285629) is 3-[1-[5-bromo-2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-[5-bromo-2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]propanoic acid?
The canonical SMILES for 3-[1-[5-bromo-2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]propanoic acid is O=C(O)CCC1CCN(c2cc(Br)ccc2C(F)(F)F)C1.
What is the InChIKey of 3-[1-[5-bromo-2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]propanoic acid?
The InChIKey is KGCRUZAYJNJKQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrF3NO2/c15-10-2-3-11(14(16,17)18)12(7-10)19-6-5-9(8-19)1-4-13(20)21/h2-3,7,9H,1,4-6,8H2,(H,20,21).
What are the key properties of 3-[1-[5-bromo-2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]propanoic acid?
3-[1-[5-bromo-2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]propanoic acid has a molecular weight of 366.18 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[5-bromo-2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]propanoic acid is sourced from PubChem (CID 107285629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).