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

C13H9F6NO — CID 88934209

IUPAC4-[2,5-bis(trifluoromethyl)phenyl]-1-oxido-1-azoniabicyclo[3.1.0]hex-3-ene
SMILES[O-][N+]12CC=C(c3cc(C(F)(F)F)ccc3C(F)(F)F)C1C2
InChIInChI=1S/C13H9F6NO/c14-12(15,16)7-1-2-10(13(17,18)19)9(5-7)8-3-4-20(21)6-11(8)20/h1-3,5,11H,4,6H2
InChIKeyXLAMVFGGYVLDBO-UHFFFAOYSA-N
MW309.21 g/mol
LogP3.82
Rot. Bonds1

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

4-[2,5-bis(trifluoromethyl)phenyl]-1-oxido-1-azoniabicyclo[3.1.0]hex-3-ene (PubChem CID 88934209) has the molecular formula C13H9F6NO and a molecular weight of 309.21 g/mol. Its IUPAC name is 4-[2,5-bis(trifluoromethyl)phenyl]-1-oxido-1-azoniabicyclo[3.1.0]hex-3-ene.

Molecular Properties

Compound Name4-[2,5-bis(trifluoromethyl)phenyl]-1-oxido-1-azoniabicyclo[3.1.0]hex-3-ene
PubChem CID88934209
Molecular FormulaC13H9F6NO
Molecular Weight309.21 g/mol
Exact Mass309.06
IUPAC Name4-[2,5-bis(trifluoromethyl)phenyl]-1-oxido-1-azoniabicyclo[3.1.0]hex-3-ene
SMILES[O-][N+]12CC=C(c3cc(C(F)(F)F)ccc3C(F)(F)F)C1C2
InChIInChI=1S/C13H9F6NO/c14-12(15,16)7-1-2-10(13(17,18)19)9(5-7)8-3-4-20(21)6-11(8)20/h1-3,5,11H,4,6H2
InChIKeyXLAMVFGGYVLDBO-UHFFFAOYSA-N
XLogP3.82
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.21
LogP ≤ 53.82
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-[2,5-bis(trifluoromethyl)phenyl]-1-oxido-1-azoniabicyclo[3.1.0]hex-3-ene?
The IUPAC name of 4-[2,5-bis(trifluoromethyl)phenyl]-1-oxido-1-azoniabicyclo[3.1.0]hex-3-ene (CID 88934209) is 4-[2,5-bis(trifluoromethyl)phenyl]-1-oxido-1-azoniabicyclo[3.1.0]hex-3-ene.
What is the SMILES notation for 4-[2,5-bis(trifluoromethyl)phenyl]-1-oxido-1-azoniabicyclo[3.1.0]hex-3-ene?
The canonical SMILES for 4-[2,5-bis(trifluoromethyl)phenyl]-1-oxido-1-azoniabicyclo[3.1.0]hex-3-ene is [O-][N+]12CC=C(c3cc(C(F)(F)F)ccc3C(F)(F)F)C1C2.
What is the InChIKey of 4-[2,5-bis(trifluoromethyl)phenyl]-1-oxido-1-azoniabicyclo[3.1.0]hex-3-ene?
The InChIKey is XLAMVFGGYVLDBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F6NO/c14-12(15,16)7-1-2-10(13(17,18)19)9(5-7)8-3-4-20(21)6-11(8)20/h1-3,5,11H,4,6H2.
What are the key properties of 4-[2,5-bis(trifluoromethyl)phenyl]-1-oxido-1-azoniabicyclo[3.1.0]hex-3-ene?
4-[2,5-bis(trifluoromethyl)phenyl]-1-oxido-1-azoniabicyclo[3.1.0]hex-3-ene has a molecular weight of 309.21 g/mol, XLogP of 3.82, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,5-bis(trifluoromethyl)phenyl]-1-oxido-1-azoniabicyclo[3.1.0]hex-3-ene is sourced from PubChem (CID 88934209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).