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

C17H11Cl3F3NO — CID 90729028

IUPAC3-(3-chloro-4-methylphenyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazole
SMILESCc1ccc(C2=CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)ON2)cc1Cl
InChIInChI=1S/C17H11Cl3F3NO/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
InChIKeyLCFSVJDORZMHQD-UHFFFAOYSA-N
MW408.63 g/mol
LogP6.29
Rot. Bonds2

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

3-(3-chloro-4-methylphenyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazole (PubChem CID 90729028) has the molecular formula C17H11Cl3F3NO and a molecular weight of 408.63 g/mol. Its IUPAC name is 3-(3-chloro-4-methylphenyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazole.

Molecular Properties

Compound Name3-(3-chloro-4-methylphenyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazole
PubChem CID90729028
Molecular FormulaC17H11Cl3F3NO
Molecular Weight408.63 g/mol
Exact Mass406.99
IUPAC Name3-(3-chloro-4-methylphenyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazole
SMILESCc1ccc(C2=CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)ON2)cc1Cl
InChIInChI=1S/C17H11Cl3F3NO/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
InChIKeyLCFSVJDORZMHQD-UHFFFAOYSA-N
XLogP6.29
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.63
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methylphenyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazole?
The IUPAC name of 3-(3-chloro-4-methylphenyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazole (CID 90729028) is 3-(3-chloro-4-methylphenyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazole.
What is the SMILES notation for 3-(3-chloro-4-methylphenyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazole?
The canonical SMILES for 3-(3-chloro-4-methylphenyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazole is Cc1ccc(C2=CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)ON2)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-methylphenyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazole?
The InChIKey is LCFSVJDORZMHQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl3F3NO/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 3-(3-chloro-4-methylphenyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazole?
3-(3-chloro-4-methylphenyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazole has a molecular weight of 408.63 g/mol, XLogP of 6.29, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methylphenyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazole is sourced from PubChem (CID 90729028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).