3-[3-bromo-2-(trifluoromethyl)phenyl]piperidine-2,6-dione

C12H9BrF3NO2 — CID 171846052

IUPAC3-[3-bromo-2-(trifluoromethyl)phenyl]piperidine-2,6-dione
SMILESO=C1CCC(c2cccc(Br)c2C(F)(F)F)C(=O)N1
InChIInChI=1S/C12H9BrF3NO2/c13-8-3-1-2-6(10(8)12(14,15)16)7-4-5-9(18)17-11(7)19/h1-3,7H,4-5H2,(H,17,18,19)
InChIKeyJTMNRSDNRYHJEU-UHFFFAOYSA-N
MW336.11 g/mol
LogP2.99
Rot. Bonds1

About 3-[3-bromo-2-(trifluoromethyl)phenyl]piperidine-2,6-dione

3-[3-bromo-2-(trifluoromethyl)phenyl]piperidine-2,6-dione (PubChem CID 171846052) has the molecular formula C12H9BrF3NO2 and a molecular weight of 336.11 g/mol. Its IUPAC name is 3-[3-bromo-2-(trifluoromethyl)phenyl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-bromo-2-(trifluoromethyl)phenyl]piperidine-2,6-dione
PubChem CID171846052
Molecular FormulaC12H9BrF3NO2
Molecular Weight336.11 g/mol
Exact Mass334.98
IUPAC Name3-[3-bromo-2-(trifluoromethyl)phenyl]piperidine-2,6-dione
SMILESO=C1CCC(c2cccc(Br)c2C(F)(F)F)C(=O)N1
InChIInChI=1S/C12H9BrF3NO2/c13-8-3-1-2-6(10(8)12(14,15)16)7-4-5-9(18)17-11(7)19/h1-3,7H,4-5H2,(H,17,18,19)
InChIKeyJTMNRSDNRYHJEU-UHFFFAOYSA-N
XLogP2.99
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.11
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-bromo-2-(trifluoromethyl)phenyl]piperidine-2,6-dione?
The IUPAC name of 3-[3-bromo-2-(trifluoromethyl)phenyl]piperidine-2,6-dione (CID 171846052) is 3-[3-bromo-2-(trifluoromethyl)phenyl]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-bromo-2-(trifluoromethyl)phenyl]piperidine-2,6-dione?
The canonical SMILES for 3-[3-bromo-2-(trifluoromethyl)phenyl]piperidine-2,6-dione is O=C1CCC(c2cccc(Br)c2C(F)(F)F)C(=O)N1.
What is the InChIKey of 3-[3-bromo-2-(trifluoromethyl)phenyl]piperidine-2,6-dione?
The InChIKey is JTMNRSDNRYHJEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrF3NO2/c13-8-3-1-2-6(10(8)12(14,15)16)7-4-5-9(18)17-11(7)19/h1-3,7H,4-5H2,(H,17,18,19).
What are the key properties of 3-[3-bromo-2-(trifluoromethyl)phenyl]piperidine-2,6-dione?
3-[3-bromo-2-(trifluoromethyl)phenyl]piperidine-2,6-dione has a molecular weight of 336.11 g/mol, XLogP of 2.99, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-bromo-2-(trifluoromethyl)phenyl]piperidine-2,6-dione is sourced from PubChem (CID 171846052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).