3-[4-(bromomethyl)-3-chlorophenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazole

C17H10BrCl3F3NO — CID 90723516

IUPAC3-[4-(bromomethyl)-3-chlorophenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazole
SMILESFC(F)(F)C1(c2cc(Cl)cc(Cl)c2)C=C(c2ccc(CBr)c(Cl)c2)NO1
InChIInChI=1S/C17H10BrCl3F3NO/c18-8-10-2-1-9(3-14(10)21)15-7-16(26-25-15,17(22,23)24)11-4-12(19)6-13(20)5-11/h1-7,25H,8H2
InChIKeyJDPSENHGOOHLGM-UHFFFAOYSA-N
MW487.53 g/mol
LogP6.88
Rot. Bonds3

About 3-[4-(bromomethyl)-3-chlorophenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazole

3-[4-(bromomethyl)-3-chlorophenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazole (PubChem CID 90723516) has the molecular formula C17H10BrCl3F3NO and a molecular weight of 487.53 g/mol. Its IUPAC name is 3-[4-(bromomethyl)-3-chlorophenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazole.

Molecular Properties

Compound Name3-[4-(bromomethyl)-3-chlorophenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazole
PubChem CID90723516
Molecular FormulaC17H10BrCl3F3NO
Molecular Weight487.53 g/mol
Exact Mass484.90
IUPAC Name3-[4-(bromomethyl)-3-chlorophenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazole
SMILESFC(F)(F)C1(c2cc(Cl)cc(Cl)c2)C=C(c2ccc(CBr)c(Cl)c2)NO1
InChIInChI=1S/C17H10BrCl3F3NO/c18-8-10-2-1-9(3-14(10)21)15-7-16(26-25-15,17(22,23)24)11-4-12(19)6-13(20)5-11/h1-7,25H,8H2
InChIKeyJDPSENHGOOHLGM-UHFFFAOYSA-N
XLogP6.88
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.53
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[4-(bromomethyl)-3-chlorophenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-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-(bromomethyl)-3-chlorophenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazole?
The IUPAC name of 3-[4-(bromomethyl)-3-chlorophenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazole (CID 90723516) is 3-[4-(bromomethyl)-3-chlorophenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazole.
What is the SMILES notation for 3-[4-(bromomethyl)-3-chlorophenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazole?
The canonical SMILES for 3-[4-(bromomethyl)-3-chlorophenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazole is FC(F)(F)C1(c2cc(Cl)cc(Cl)c2)C=C(c2ccc(CBr)c(Cl)c2)NO1.
What is the InChIKey of 3-[4-(bromomethyl)-3-chlorophenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazole?
The InChIKey is JDPSENHGOOHLGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10BrCl3F3NO/c18-8-10-2-1-9(3-14(10)21)15-7-16(26-25-15,17(22,23)24)11-4-12(19)6-13(20)5-11/h1-7,25H,8H2.
What are the key properties of 3-[4-(bromomethyl)-3-chlorophenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazole?
3-[4-(bromomethyl)-3-chlorophenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazole has a molecular weight of 487.53 g/mol, XLogP of 6.88, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(bromomethyl)-3-chlorophenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazole is sourced from PubChem (CID 90723516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).