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

C17H11Cl2F4NO — CID 90942717

IUPAC5-(3,5-dichlorophenyl)-3-(3-fluoro-4-methylphenyl)-5-(trifluoromethyl)-2H-1,2-oxazole
SMILESCc1ccc(C2=CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)ON2)cc1F
InChIInChI=1S/C17H11Cl2F4NO/c1-9-2-3-10(4-14(9)20)15-8-16(25-24-15,17(21,22)23)11-5-12(18)7-13(19)6-11/h2-8,24H,1H3
InChIKeyLJCNXRDEDCDVIV-UHFFFAOYSA-N
MW392.18 g/mol
LogP5.77
Rot. Bonds2

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

5-(3,5-dichlorophenyl)-3-(3-fluoro-4-methylphenyl)-5-(trifluoromethyl)-2H-1,2-oxazole (PubChem CID 90942717) has the molecular formula C17H11Cl2F4NO and a molecular weight of 392.18 g/mol. Its IUPAC name is 5-(3,5-dichlorophenyl)-3-(3-fluoro-4-methylphenyl)-5-(trifluoromethyl)-2H-1,2-oxazole.

Molecular Properties

Compound Name5-(3,5-dichlorophenyl)-3-(3-fluoro-4-methylphenyl)-5-(trifluoromethyl)-2H-1,2-oxazole
PubChem CID90942717
Molecular FormulaC17H11Cl2F4NO
Molecular Weight392.18 g/mol
Exact Mass391.02
IUPAC Name5-(3,5-dichlorophenyl)-3-(3-fluoro-4-methylphenyl)-5-(trifluoromethyl)-2H-1,2-oxazole
SMILESCc1ccc(C2=CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)ON2)cc1F
InChIInChI=1S/C17H11Cl2F4NO/c1-9-2-3-10(4-14(9)20)15-8-16(25-24-15,17(21,22)23)11-5-12(18)7-13(19)6-11/h2-8,24H,1H3
InChIKeyLJCNXRDEDCDVIV-UHFFFAOYSA-N
XLogP5.77
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.18
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dichlorophenyl)-3-(3-fluoro-4-methylphenyl)-5-(trifluoromethyl)-2H-1,2-oxazole?
The IUPAC name of 5-(3,5-dichlorophenyl)-3-(3-fluoro-4-methylphenyl)-5-(trifluoromethyl)-2H-1,2-oxazole (CID 90942717) is 5-(3,5-dichlorophenyl)-3-(3-fluoro-4-methylphenyl)-5-(trifluoromethyl)-2H-1,2-oxazole.
What is the SMILES notation for 5-(3,5-dichlorophenyl)-3-(3-fluoro-4-methylphenyl)-5-(trifluoromethyl)-2H-1,2-oxazole?
The canonical SMILES for 5-(3,5-dichlorophenyl)-3-(3-fluoro-4-methylphenyl)-5-(trifluoromethyl)-2H-1,2-oxazole is Cc1ccc(C2=CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)ON2)cc1F.
What is the InChIKey of 5-(3,5-dichlorophenyl)-3-(3-fluoro-4-methylphenyl)-5-(trifluoromethyl)-2H-1,2-oxazole?
The InChIKey is LJCNXRDEDCDVIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2F4NO/c1-9-2-3-10(4-14(9)20)15-8-16(25-24-15,17(21,22)23)11-5-12(18)7-13(19)6-11/h2-8,24H,1H3.
What are the key properties of 5-(3,5-dichlorophenyl)-3-(3-fluoro-4-methylphenyl)-5-(trifluoromethyl)-2H-1,2-oxazole?
5-(3,5-dichlorophenyl)-3-(3-fluoro-4-methylphenyl)-5-(trifluoromethyl)-2H-1,2-oxazole has a molecular weight of 392.18 g/mol, XLogP of 5.77, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dichlorophenyl)-3-(3-fluoro-4-methylphenyl)-5-(trifluoromethyl)-2H-1,2-oxazole is sourced from PubChem (CID 90942717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).