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

C17H10BrCl2F4NO — CID 23159810

IUPAC3-[4-(bromomethyl)-3-fluorophenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
SMILESFc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1CBr
InChIInChI=1S/C17H10BrCl2F4NO/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/h1-6H,7-8H2
InChIKeyJPOHNTGDIPROSZ-UHFFFAOYSA-N
MW471.08 g/mol
LogP6.61
Rot. Bonds3

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

3-[4-(bromomethyl)-3-fluorophenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole (PubChem CID 23159810) has the molecular formula C17H10BrCl2F4NO and a molecular weight of 471.08 g/mol. Its IUPAC name is 3-[4-(bromomethyl)-3-fluorophenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole.

Molecular Properties

Compound Name3-[4-(bromomethyl)-3-fluorophenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
PubChem CID23159810
Molecular FormulaC17H10BrCl2F4NO
Molecular Weight471.08 g/mol
Exact Mass468.93
IUPAC Name3-[4-(bromomethyl)-3-fluorophenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
SMILESFc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1CBr
InChIInChI=1S/C17H10BrCl2F4NO/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/h1-6H,7-8H2
InChIKeyJPOHNTGDIPROSZ-UHFFFAOYSA-N
XLogP6.61
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.08
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-[4-(bromomethyl)-3-fluorophenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole?
The IUPAC name of 3-[4-(bromomethyl)-3-fluorophenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole (CID 23159810) is 3-[4-(bromomethyl)-3-fluorophenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole.
What is the SMILES notation for 3-[4-(bromomethyl)-3-fluorophenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole?
The canonical SMILES for 3-[4-(bromomethyl)-3-fluorophenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole is Fc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1CBr.
What is the InChIKey of 3-[4-(bromomethyl)-3-fluorophenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole?
The InChIKey is JPOHNTGDIPROSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10BrCl2F4NO/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/h1-6H,7-8H2.
What are the key properties of 3-[4-(bromomethyl)-3-fluorophenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole?
3-[4-(bromomethyl)-3-fluorophenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole has a molecular weight of 471.08 g/mol, XLogP of 6.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(bromomethyl)-3-fluorophenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole is sourced from PubChem (CID 23159810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).