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

C13H13BrF3NO2 — CID 107285677

IUPAC2-[1-[5-bromo-2-(trifluoromethyl)phenyl]azetidin-3-yl]propanoic acid
SMILESCC(C(=O)O)C1CN(c2cc(Br)ccc2C(F)(F)F)C1
InChIInChI=1S/C13H13BrF3NO2/c1-7(12(19)20)8-5-18(6-8)11-4-9(14)2-3-10(11)13(15,16)17/h2-4,7-8H,5-6H2,1H3,(H,19,20)
InChIKeyRHRNEQMFKZQSAI-UHFFFAOYSA-N
MW352.15 g/mol
LogP3.62
Rot. Bonds3

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

2-[1-[5-bromo-2-(trifluoromethyl)phenyl]azetidin-3-yl]propanoic acid (PubChem CID 107285677) has the molecular formula C13H13BrF3NO2 and a molecular weight of 352.15 g/mol. Its IUPAC name is 2-[1-[5-bromo-2-(trifluoromethyl)phenyl]azetidin-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[1-[5-bromo-2-(trifluoromethyl)phenyl]azetidin-3-yl]propanoic acid
PubChem CID107285677
Molecular FormulaC13H13BrF3NO2
Molecular Weight352.15 g/mol
Exact Mass351.01
IUPAC Name2-[1-[5-bromo-2-(trifluoromethyl)phenyl]azetidin-3-yl]propanoic acid
SMILESCC(C(=O)O)C1CN(c2cc(Br)ccc2C(F)(F)F)C1
InChIInChI=1S/C13H13BrF3NO2/c1-7(12(19)20)8-5-18(6-8)11-4-9(14)2-3-10(11)13(15,16)17/h2-4,7-8H,5-6H2,1H3,(H,19,20)
InChIKeyRHRNEQMFKZQSAI-UHFFFAOYSA-N
XLogP3.62
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.15
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-bromo-2-(trifluoromethyl)phenyl]azetidin-3-yl]propanoic acid?
The IUPAC name of 2-[1-[5-bromo-2-(trifluoromethyl)phenyl]azetidin-3-yl]propanoic acid (CID 107285677) is 2-[1-[5-bromo-2-(trifluoromethyl)phenyl]azetidin-3-yl]propanoic acid.
What is the SMILES notation for 2-[1-[5-bromo-2-(trifluoromethyl)phenyl]azetidin-3-yl]propanoic acid?
The canonical SMILES for 2-[1-[5-bromo-2-(trifluoromethyl)phenyl]azetidin-3-yl]propanoic acid is CC(C(=O)O)C1CN(c2cc(Br)ccc2C(F)(F)F)C1.
What is the InChIKey of 2-[1-[5-bromo-2-(trifluoromethyl)phenyl]azetidin-3-yl]propanoic acid?
The InChIKey is RHRNEQMFKZQSAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF3NO2/c1-7(12(19)20)8-5-18(6-8)11-4-9(14)2-3-10(11)13(15,16)17/h2-4,7-8H,5-6H2,1H3,(H,19,20).
What are the key properties of 2-[1-[5-bromo-2-(trifluoromethyl)phenyl]azetidin-3-yl]propanoic acid?
2-[1-[5-bromo-2-(trifluoromethyl)phenyl]azetidin-3-yl]propanoic acid has a molecular weight of 352.15 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-bromo-2-(trifluoromethyl)phenyl]azetidin-3-yl]propanoic acid is sourced from PubChem (CID 107285677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).