3-(4-bromo-3-methylphenyl)-5-[chloro(difluoro)methyl]-5-(3,5-dichlorophenyl)-4H-1,2-oxazole

C17H11BrCl3F2NO — CID 25157375

IUPAC3-(4-bromo-3-methylphenyl)-5-[chloro(difluoro)methyl]-5-(3,5-dichlorophenyl)-4H-1,2-oxazole
SMILESCc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)Cl)C2)ccc1Br
InChIInChI=1S/C17H11BrCl3F2NO/c1-9-4-10(2-3-14(9)18)15-8-16(25-24-15,17(21,22)23)11-5-12(19)7-13(20)6-11/h2-7H,8H2,1H3
InChIKeyFFCCCGSTVQGNCY-UHFFFAOYSA-N
MW469.54 g/mol
LogP6.92
Rot. Bonds3

About 3-(4-bromo-3-methylphenyl)-5-[chloro(difluoro)methyl]-5-(3,5-dichlorophenyl)-4H-1,2-oxazole

3-(4-bromo-3-methylphenyl)-5-[chloro(difluoro)methyl]-5-(3,5-dichlorophenyl)-4H-1,2-oxazole (PubChem CID 25157375) has the molecular formula C17H11BrCl3F2NO and a molecular weight of 469.54 g/mol. Its IUPAC name is 3-(4-bromo-3-methylphenyl)-5-[chloro(difluoro)methyl]-5-(3,5-dichlorophenyl)-4H-1,2-oxazole.

Molecular Properties

Compound Name3-(4-bromo-3-methylphenyl)-5-[chloro(difluoro)methyl]-5-(3,5-dichlorophenyl)-4H-1,2-oxazole
PubChem CID25157375
Molecular FormulaC17H11BrCl3F2NO
Molecular Weight469.54 g/mol
Exact Mass466.91
IUPAC Name3-(4-bromo-3-methylphenyl)-5-[chloro(difluoro)methyl]-5-(3,5-dichlorophenyl)-4H-1,2-oxazole
SMILESCc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)Cl)C2)ccc1Br
InChIInChI=1S/C17H11BrCl3F2NO/c1-9-4-10(2-3-14(9)18)15-8-16(25-24-15,17(21,22)23)11-5-12(19)7-13(20)6-11/h2-7H,8H2,1H3
InChIKeyFFCCCGSTVQGNCY-UHFFFAOYSA-N
XLogP6.92
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.54
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(4-bromo-3-methylphenyl)-5-[chloro(difluoro)methyl]-5-(3,5-dichlorophenyl)-4H-1,2-oxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3-methylphenyl)-5-[chloro(difluoro)methyl]-5-(3,5-dichlorophenyl)-4H-1,2-oxazole?
The IUPAC name of 3-(4-bromo-3-methylphenyl)-5-[chloro(difluoro)methyl]-5-(3,5-dichlorophenyl)-4H-1,2-oxazole (CID 25157375) is 3-(4-bromo-3-methylphenyl)-5-[chloro(difluoro)methyl]-5-(3,5-dichlorophenyl)-4H-1,2-oxazole.
What is the SMILES notation for 3-(4-bromo-3-methylphenyl)-5-[chloro(difluoro)methyl]-5-(3,5-dichlorophenyl)-4H-1,2-oxazole?
The canonical SMILES for 3-(4-bromo-3-methylphenyl)-5-[chloro(difluoro)methyl]-5-(3,5-dichlorophenyl)-4H-1,2-oxazole is Cc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)Cl)C2)ccc1Br.
What is the InChIKey of 3-(4-bromo-3-methylphenyl)-5-[chloro(difluoro)methyl]-5-(3,5-dichlorophenyl)-4H-1,2-oxazole?
The InChIKey is FFCCCGSTVQGNCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrCl3F2NO/c1-9-4-10(2-3-14(9)18)15-8-16(25-24-15,17(21,22)23)11-5-12(19)7-13(20)6-11/h2-7H,8H2,1H3.
What are the key properties of 3-(4-bromo-3-methylphenyl)-5-[chloro(difluoro)methyl]-5-(3,5-dichlorophenyl)-4H-1,2-oxazole?
3-(4-bromo-3-methylphenyl)-5-[chloro(difluoro)methyl]-5-(3,5-dichlorophenyl)-4H-1,2-oxazole has a molecular weight of 469.54 g/mol, XLogP of 6.92, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3-methylphenyl)-5-[chloro(difluoro)methyl]-5-(3,5-dichlorophenyl)-4H-1,2-oxazole is sourced from PubChem (CID 25157375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).