5-(3,5-dichlorophenyl)-3-(4-fluoro-3-nitrophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole

C16H8Cl2F4N2O3 — CID 59355627

IUPAC5-(3,5-dichlorophenyl)-3-(4-fluoro-3-nitrophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
SMILESO=[N+]([O-])c1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1F
InChIInChI=1S/C16H8Cl2F4N2O3/c17-10-4-9(5-11(18)6-10)15(16(20,21)22)7-13(23-27-15)8-1-2-12(19)14(3-8)24(25)26/h1-6H,7H2
InChIKeyWRCPIPAXVZNJHM-UHFFFAOYSA-N
MW423.15 g/mol
LogP5.62
Rot. Bonds3

About 5-(3,5-dichlorophenyl)-3-(4-fluoro-3-nitrophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole

5-(3,5-dichlorophenyl)-3-(4-fluoro-3-nitrophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole (PubChem CID 59355627) has the molecular formula C16H8Cl2F4N2O3 and a molecular weight of 423.15 g/mol. Its IUPAC name is 5-(3,5-dichlorophenyl)-3-(4-fluoro-3-nitrophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole.

Molecular Properties

Compound Name5-(3,5-dichlorophenyl)-3-(4-fluoro-3-nitrophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
PubChem CID59355627
Molecular FormulaC16H8Cl2F4N2O3
Molecular Weight423.15 g/mol
Exact Mass421.98
IUPAC Name5-(3,5-dichlorophenyl)-3-(4-fluoro-3-nitrophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
SMILESO=[N+]([O-])c1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1F
InChIInChI=1S/C16H8Cl2F4N2O3/c17-10-4-9(5-11(18)6-10)15(16(20,21)22)7-13(23-27-15)8-1-2-12(19)14(3-8)24(25)26/h1-6H,7H2
InChIKeyWRCPIPAXVZNJHM-UHFFFAOYSA-N
XLogP5.62
TPSA64.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.15
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dichlorophenyl)-3-(4-fluoro-3-nitrophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole?
The IUPAC name of 5-(3,5-dichlorophenyl)-3-(4-fluoro-3-nitrophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole (CID 59355627) is 5-(3,5-dichlorophenyl)-3-(4-fluoro-3-nitrophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole.
What is the SMILES notation for 5-(3,5-dichlorophenyl)-3-(4-fluoro-3-nitrophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole?
The canonical SMILES for 5-(3,5-dichlorophenyl)-3-(4-fluoro-3-nitrophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole is O=[N+]([O-])c1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1F.
What is the InChIKey of 5-(3,5-dichlorophenyl)-3-(4-fluoro-3-nitrophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole?
The InChIKey is WRCPIPAXVZNJHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8Cl2F4N2O3/c17-10-4-9(5-11(18)6-10)15(16(20,21)22)7-13(23-27-15)8-1-2-12(19)14(3-8)24(25)26/h1-6H,7H2.
What are the key properties of 5-(3,5-dichlorophenyl)-3-(4-fluoro-3-nitrophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole?
5-(3,5-dichlorophenyl)-3-(4-fluoro-3-nitrophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole has a molecular weight of 423.15 g/mol, XLogP of 5.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dichlorophenyl)-3-(4-fluoro-3-nitrophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole is sourced from PubChem (CID 59355627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).