6-[2-bromo-5-(trifluoromethyl)phenyl]-3-fluoro-1-oxido-1,2-dihydropyridin-1-ium

C12H8BrF4NO — CID 126668872

IUPAC6-[2-bromo-5-(trifluoromethyl)phenyl]-3-fluoro-1-oxido-1,2-dihydropyridin-1-ium
SMILES[O-][NH+]1CC(F)=CC=C1c1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C12H8BrF4NO/c13-10-3-1-7(12(15,16)17)5-9(10)11-4-2-8(14)6-18(11)19/h1-5,18H,6H2
InChIKeyDKPUQXXWGHPTJB-UHFFFAOYSA-N
MW338.10 g/mol
LogP3.06
Rot. Bonds1

About 6-[2-bromo-5-(trifluoromethyl)phenyl]-3-fluoro-1-oxido-1,2-dihydropyridin-1-ium

6-[2-bromo-5-(trifluoromethyl)phenyl]-3-fluoro-1-oxido-1,2-dihydropyridin-1-ium (PubChem CID 126668872) has the molecular formula C12H8BrF4NO and a molecular weight of 338.10 g/mol. Its IUPAC name is 6-[2-bromo-5-(trifluoromethyl)phenyl]-3-fluoro-1-oxido-1,2-dihydropyridin-1-ium.

Molecular Properties

Compound Name6-[2-bromo-5-(trifluoromethyl)phenyl]-3-fluoro-1-oxido-1,2-dihydropyridin-1-ium
PubChem CID126668872
Molecular FormulaC12H8BrF4NO
Molecular Weight338.10 g/mol
Exact Mass336.97
IUPAC Name6-[2-bromo-5-(trifluoromethyl)phenyl]-3-fluoro-1-oxido-1,2-dihydropyridin-1-ium
SMILES[O-][NH+]1CC(F)=CC=C1c1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C12H8BrF4NO/c13-10-3-1-7(12(15,16)17)5-9(10)11-4-2-8(14)6-18(11)19/h1-5,18H,6H2
InChIKeyDKPUQXXWGHPTJB-UHFFFAOYSA-N
XLogP3.06
TPSA27.50 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.10
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-[2-bromo-5-(trifluoromethyl)phenyl]-3-fluoro-1-oxido-1,2-dihydropyridin-1-ium?
The IUPAC name of 6-[2-bromo-5-(trifluoromethyl)phenyl]-3-fluoro-1-oxido-1,2-dihydropyridin-1-ium (CID 126668872) is 6-[2-bromo-5-(trifluoromethyl)phenyl]-3-fluoro-1-oxido-1,2-dihydropyridin-1-ium.
What is the SMILES notation for 6-[2-bromo-5-(trifluoromethyl)phenyl]-3-fluoro-1-oxido-1,2-dihydropyridin-1-ium?
The canonical SMILES for 6-[2-bromo-5-(trifluoromethyl)phenyl]-3-fluoro-1-oxido-1,2-dihydropyridin-1-ium is [O-][NH+]1CC(F)=CC=C1c1cc(C(F)(F)F)ccc1Br.
What is the InChIKey of 6-[2-bromo-5-(trifluoromethyl)phenyl]-3-fluoro-1-oxido-1,2-dihydropyridin-1-ium?
The InChIKey is DKPUQXXWGHPTJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrF4NO/c13-10-3-1-7(12(15,16)17)5-9(10)11-4-2-8(14)6-18(11)19/h1-5,18H,6H2.
What are the key properties of 6-[2-bromo-5-(trifluoromethyl)phenyl]-3-fluoro-1-oxido-1,2-dihydropyridin-1-ium?
6-[2-bromo-5-(trifluoromethyl)phenyl]-3-fluoro-1-oxido-1,2-dihydropyridin-1-ium has a molecular weight of 338.10 g/mol, XLogP of 3.06, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-bromo-5-(trifluoromethyl)phenyl]-3-fluoro-1-oxido-1,2-dihydropyridin-1-ium is sourced from PubChem (CID 126668872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).