5-[bromo(difluoro)methyl]-3-(4-methylphenyl)-4H-1,2-oxazol-5-ol

C11H10BrF2NO2 — CID 142608936

IUPAC5-[bromo(difluoro)methyl]-3-(4-methylphenyl)-4H-1,2-oxazol-5-ol
SMILESCc1ccc(C2=NOC(O)(C(F)(F)Br)C2)cc1
InChIInChI=1S/C11H10BrF2NO2/c1-7-2-4-8(5-3-7)9-6-10(16,17-15-9)11(12,13)14/h2-5,16H,6H2,1H3
InChIKeyLVEHXCZKEUHKCO-UHFFFAOYSA-N
MW306.11 g/mol
LogP2.80
Rot. Bonds2

About 5-[bromo(difluoro)methyl]-3-(4-methylphenyl)-4H-1,2-oxazol-5-ol

5-[bromo(difluoro)methyl]-3-(4-methylphenyl)-4H-1,2-oxazol-5-ol (PubChem CID 142608936) has the molecular formula C11H10BrF2NO2 and a molecular weight of 306.11 g/mol. Its IUPAC name is 5-[bromo(difluoro)methyl]-3-(4-methylphenyl)-4H-1,2-oxazol-5-ol.

Molecular Properties

Compound Name5-[bromo(difluoro)methyl]-3-(4-methylphenyl)-4H-1,2-oxazol-5-ol
PubChem CID142608936
Molecular FormulaC11H10BrF2NO2
Molecular Weight306.11 g/mol
Exact Mass304.99
IUPAC Name5-[bromo(difluoro)methyl]-3-(4-methylphenyl)-4H-1,2-oxazol-5-ol
SMILESCc1ccc(C2=NOC(O)(C(F)(F)Br)C2)cc1
InChIInChI=1S/C11H10BrF2NO2/c1-7-2-4-8(5-3-7)9-6-10(16,17-15-9)11(12,13)14/h2-5,16H,6H2,1H3
InChIKeyLVEHXCZKEUHKCO-UHFFFAOYSA-N
XLogP2.80
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.11
LogP ≤ 52.80
H-Bond Donors ≤ 51
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 5-[bromo(difluoro)methyl]-3-(4-methylphenyl)-4H-1,2-oxazol-5-ol?
The IUPAC name of 5-[bromo(difluoro)methyl]-3-(4-methylphenyl)-4H-1,2-oxazol-5-ol (CID 142608936) is 5-[bromo(difluoro)methyl]-3-(4-methylphenyl)-4H-1,2-oxazol-5-ol.
What is the SMILES notation for 5-[bromo(difluoro)methyl]-3-(4-methylphenyl)-4H-1,2-oxazol-5-ol?
The canonical SMILES for 5-[bromo(difluoro)methyl]-3-(4-methylphenyl)-4H-1,2-oxazol-5-ol is Cc1ccc(C2=NOC(O)(C(F)(F)Br)C2)cc1.
What is the InChIKey of 5-[bromo(difluoro)methyl]-3-(4-methylphenyl)-4H-1,2-oxazol-5-ol?
The InChIKey is LVEHXCZKEUHKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF2NO2/c1-7-2-4-8(5-3-7)9-6-10(16,17-15-9)11(12,13)14/h2-5,16H,6H2,1H3.
What are the key properties of 5-[bromo(difluoro)methyl]-3-(4-methylphenyl)-4H-1,2-oxazol-5-ol?
5-[bromo(difluoro)methyl]-3-(4-methylphenyl)-4H-1,2-oxazol-5-ol has a molecular weight of 306.11 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bromo(difluoro)methyl]-3-(4-methylphenyl)-4H-1,2-oxazol-5-ol is sourced from PubChem (CID 142608936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).