4-[5-fluoro-2-(trifluoromethyl)phenyl]-1-oxido-1-azoniabicyclo[3.1.0]hex-3-ene

C12H9F4NO — CID 88934207

IUPAC4-[5-fluoro-2-(trifluoromethyl)phenyl]-1-oxido-1-azoniabicyclo[3.1.0]hex-3-ene
SMILES[O-][N+]12CC=C(c3cc(F)ccc3C(F)(F)F)C1C2
InChIInChI=1S/C12H9F4NO/c13-7-1-2-10(12(14,15)16)9(5-7)8-3-4-17(18)6-11(8)17/h1-3,5,11H,4,6H2
InChIKeyOIOSCXZZSDHPFW-UHFFFAOYSA-N
MW259.20 g/mol
LogP2.94
Rot. Bonds1

About 4-[5-fluoro-2-(trifluoromethyl)phenyl]-1-oxido-1-azoniabicyclo[3.1.0]hex-3-ene

4-[5-fluoro-2-(trifluoromethyl)phenyl]-1-oxido-1-azoniabicyclo[3.1.0]hex-3-ene (PubChem CID 88934207) has the molecular formula C12H9F4NO and a molecular weight of 259.20 g/mol. Its IUPAC name is 4-[5-fluoro-2-(trifluoromethyl)phenyl]-1-oxido-1-azoniabicyclo[3.1.0]hex-3-ene.

Molecular Properties

Compound Name4-[5-fluoro-2-(trifluoromethyl)phenyl]-1-oxido-1-azoniabicyclo[3.1.0]hex-3-ene
PubChem CID88934207
Molecular FormulaC12H9F4NO
Molecular Weight259.20 g/mol
Exact Mass259.06
IUPAC Name4-[5-fluoro-2-(trifluoromethyl)phenyl]-1-oxido-1-azoniabicyclo[3.1.0]hex-3-ene
SMILES[O-][N+]12CC=C(c3cc(F)ccc3C(F)(F)F)C1C2
InChIInChI=1S/C12H9F4NO/c13-7-1-2-10(12(14,15)16)9(5-7)8-3-4-17(18)6-11(8)17/h1-3,5,11H,4,6H2
InChIKeyOIOSCXZZSDHPFW-UHFFFAOYSA-N
XLogP2.94
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.20
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-fluoro-2-(trifluoromethyl)phenyl]-1-oxido-1-azoniabicyclo[3.1.0]hex-3-ene?
The IUPAC name of 4-[5-fluoro-2-(trifluoromethyl)phenyl]-1-oxido-1-azoniabicyclo[3.1.0]hex-3-ene (CID 88934207) is 4-[5-fluoro-2-(trifluoromethyl)phenyl]-1-oxido-1-azoniabicyclo[3.1.0]hex-3-ene.
What is the SMILES notation for 4-[5-fluoro-2-(trifluoromethyl)phenyl]-1-oxido-1-azoniabicyclo[3.1.0]hex-3-ene?
The canonical SMILES for 4-[5-fluoro-2-(trifluoromethyl)phenyl]-1-oxido-1-azoniabicyclo[3.1.0]hex-3-ene is [O-][N+]12CC=C(c3cc(F)ccc3C(F)(F)F)C1C2.
What is the InChIKey of 4-[5-fluoro-2-(trifluoromethyl)phenyl]-1-oxido-1-azoniabicyclo[3.1.0]hex-3-ene?
The InChIKey is OIOSCXZZSDHPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F4NO/c13-7-1-2-10(12(14,15)16)9(5-7)8-3-4-17(18)6-11(8)17/h1-3,5,11H,4,6H2.
What are the key properties of 4-[5-fluoro-2-(trifluoromethyl)phenyl]-1-oxido-1-azoniabicyclo[3.1.0]hex-3-ene?
4-[5-fluoro-2-(trifluoromethyl)phenyl]-1-oxido-1-azoniabicyclo[3.1.0]hex-3-ene has a molecular weight of 259.20 g/mol, XLogP of 2.94, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-fluoro-2-(trifluoromethyl)phenyl]-1-oxido-1-azoniabicyclo[3.1.0]hex-3-ene is sourced from PubChem (CID 88934207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).