3-(bromomethyl)-4-[4-(difluoromethoxy)phenyl]-2-oxido-1,2,5-oxadiazol-2-ium

C10H7BrF2N2O3 — CID 134523833

IUPAC3-(bromomethyl)-4-[4-(difluoromethoxy)phenyl]-2-oxido-1,2,5-oxadiazol-2-ium
SMILES[O-][n+]1onc(-c2ccc(OC(F)F)cc2)c1CBr
InChIInChI=1S/C10H7BrF2N2O3/c11-5-8-9(14-18-15(8)16)6-1-3-7(4-2-6)17-10(12)13/h1-4,10H,5H2
InChIKeyREARTJGOFMPGTA-UHFFFAOYSA-N
MW321.08 g/mol
LogP2.47
Rot. Bonds4

About 3-(bromomethyl)-4-[4-(difluoromethoxy)phenyl]-2-oxido-1,2,5-oxadiazol-2-ium

3-(bromomethyl)-4-[4-(difluoromethoxy)phenyl]-2-oxido-1,2,5-oxadiazol-2-ium (PubChem CID 134523833) has the molecular formula C10H7BrF2N2O3 and a molecular weight of 321.08 g/mol. Its IUPAC name is 3-(bromomethyl)-4-[4-(difluoromethoxy)phenyl]-2-oxido-1,2,5-oxadiazol-2-ium.

Molecular Properties

Compound Name3-(bromomethyl)-4-[4-(difluoromethoxy)phenyl]-2-oxido-1,2,5-oxadiazol-2-ium
PubChem CID134523833
Molecular FormulaC10H7BrF2N2O3
Molecular Weight321.08 g/mol
Exact Mass319.96
IUPAC Name3-(bromomethyl)-4-[4-(difluoromethoxy)phenyl]-2-oxido-1,2,5-oxadiazol-2-ium
SMILES[O-][n+]1onc(-c2ccc(OC(F)F)cc2)c1CBr
InChIInChI=1S/C10H7BrF2N2O3/c11-5-8-9(14-18-15(8)16)6-1-3-7(4-2-6)17-10(12)13/h1-4,10H,5H2
InChIKeyREARTJGOFMPGTA-UHFFFAOYSA-N
XLogP2.47
TPSA62.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.08
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-4-[4-(difluoromethoxy)phenyl]-2-oxido-1,2,5-oxadiazol-2-ium?
The IUPAC name of 3-(bromomethyl)-4-[4-(difluoromethoxy)phenyl]-2-oxido-1,2,5-oxadiazol-2-ium (CID 134523833) is 3-(bromomethyl)-4-[4-(difluoromethoxy)phenyl]-2-oxido-1,2,5-oxadiazol-2-ium.
What is the SMILES notation for 3-(bromomethyl)-4-[4-(difluoromethoxy)phenyl]-2-oxido-1,2,5-oxadiazol-2-ium?
The canonical SMILES for 3-(bromomethyl)-4-[4-(difluoromethoxy)phenyl]-2-oxido-1,2,5-oxadiazol-2-ium is [O-][n+]1onc(-c2ccc(OC(F)F)cc2)c1CBr.
What is the InChIKey of 3-(bromomethyl)-4-[4-(difluoromethoxy)phenyl]-2-oxido-1,2,5-oxadiazol-2-ium?
The InChIKey is REARTJGOFMPGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrF2N2O3/c11-5-8-9(14-18-15(8)16)6-1-3-7(4-2-6)17-10(12)13/h1-4,10H,5H2.
What are the key properties of 3-(bromomethyl)-4-[4-(difluoromethoxy)phenyl]-2-oxido-1,2,5-oxadiazol-2-ium?
3-(bromomethyl)-4-[4-(difluoromethoxy)phenyl]-2-oxido-1,2,5-oxadiazol-2-ium has a molecular weight of 321.08 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-4-[4-(difluoromethoxy)phenyl]-2-oxido-1,2,5-oxadiazol-2-ium is sourced from PubChem (CID 134523833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).