2-(chloromethyl)-4-(4-fluorophenyl)-1,3,4-oxadiazin-5-one

C10H8ClFN2O2 — CID 69376898

IUPAC2-(chloromethyl)-4-(4-fluorophenyl)-1,3,4-oxadiazin-5-one
SMILESO=C1COC(CCl)=NN1c1ccc(F)cc1
InChIInChI=1S/C10H8ClFN2O2/c11-5-9-13-14(10(15)6-16-9)8-3-1-7(12)2-4-8/h1-4H,5-6H2
InChIKeyKXJMLNACIUQFDH-UHFFFAOYSA-N
MW242.64 g/mol
LogP1.74
Rot. Bonds2

About 2-(chloromethyl)-4-(4-fluorophenyl)-1,3,4-oxadiazin-5-one

2-(chloromethyl)-4-(4-fluorophenyl)-1,3,4-oxadiazin-5-one (PubChem CID 69376898) has the molecular formula C10H8ClFN2O2 and a molecular weight of 242.64 g/mol. Its IUPAC name is 2-(chloromethyl)-4-(4-fluorophenyl)-1,3,4-oxadiazin-5-one.

Molecular Properties

Compound Name2-(chloromethyl)-4-(4-fluorophenyl)-1,3,4-oxadiazin-5-one
PubChem CID69376898
Molecular FormulaC10H8ClFN2O2
Molecular Weight242.64 g/mol
Exact Mass242.03
IUPAC Name2-(chloromethyl)-4-(4-fluorophenyl)-1,3,4-oxadiazin-5-one
SMILESO=C1COC(CCl)=NN1c1ccc(F)cc1
InChIInChI=1S/C10H8ClFN2O2/c11-5-9-13-14(10(15)6-16-9)8-3-1-7(12)2-4-8/h1-4H,5-6H2
InChIKeyKXJMLNACIUQFDH-UHFFFAOYSA-N
XLogP1.74
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.64
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-4-(4-fluorophenyl)-1,3,4-oxadiazin-5-one?
The IUPAC name of 2-(chloromethyl)-4-(4-fluorophenyl)-1,3,4-oxadiazin-5-one (CID 69376898) is 2-(chloromethyl)-4-(4-fluorophenyl)-1,3,4-oxadiazin-5-one.
What is the SMILES notation for 2-(chloromethyl)-4-(4-fluorophenyl)-1,3,4-oxadiazin-5-one?
The canonical SMILES for 2-(chloromethyl)-4-(4-fluorophenyl)-1,3,4-oxadiazin-5-one is O=C1COC(CCl)=NN1c1ccc(F)cc1.
What is the InChIKey of 2-(chloromethyl)-4-(4-fluorophenyl)-1,3,4-oxadiazin-5-one?
The InChIKey is KXJMLNACIUQFDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClFN2O2/c11-5-9-13-14(10(15)6-16-9)8-3-1-7(12)2-4-8/h1-4H,5-6H2.
What are the key properties of 2-(chloromethyl)-4-(4-fluorophenyl)-1,3,4-oxadiazin-5-one?
2-(chloromethyl)-4-(4-fluorophenyl)-1,3,4-oxadiazin-5-one has a molecular weight of 242.64 g/mol, XLogP of 1.74, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-4-(4-fluorophenyl)-1,3,4-oxadiazin-5-one is sourced from PubChem (CID 69376898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).