3-(3-chloro-4-fluorophenyl)-5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-2H-1,2-oxazole

C17H9ClF7NO — CID 90694416

IUPAC3-(3-chloro-4-fluorophenyl)-5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-2H-1,2-oxazole
SMILESFc1ccc(C2=CC(c3cccc(C(F)(F)F)c3)(C(F)(F)F)ON2)cc1Cl
InChIInChI=1S/C17H9ClF7NO/c18-12-6-9(4-5-13(12)19)14-8-15(27-26-14,17(23,24)25)10-2-1-3-11(7-10)16(20,21)22/h1-8,26H
InChIKeyLIGSQYGWEFMCLB-UHFFFAOYSA-N
MW411.70 g/mol
LogP5.83
Rot. Bonds2

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

3-(3-chloro-4-fluorophenyl)-5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-2H-1,2-oxazole (PubChem CID 90694416) has the molecular formula C17H9ClF7NO and a molecular weight of 411.70 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-2H-1,2-oxazole.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-2H-1,2-oxazole
PubChem CID90694416
Molecular FormulaC17H9ClF7NO
Molecular Weight411.70 g/mol
Exact Mass411.03
IUPAC Name3-(3-chloro-4-fluorophenyl)-5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-2H-1,2-oxazole
SMILESFc1ccc(C2=CC(c3cccc(C(F)(F)F)c3)(C(F)(F)F)ON2)cc1Cl
InChIInChI=1S/C17H9ClF7NO/c18-12-6-9(4-5-13(12)19)14-8-15(27-26-14,17(23,24)25)10-2-1-3-11(7-10)16(20,21)22/h1-8,26H
InChIKeyLIGSQYGWEFMCLB-UHFFFAOYSA-N
XLogP5.83
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.70
LogP ≤ 55.83
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-fluorophenyl)-5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-2H-1,2-oxazole?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-2H-1,2-oxazole (CID 90694416) is 3-(3-chloro-4-fluorophenyl)-5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-2H-1,2-oxazole.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-2H-1,2-oxazole?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-2H-1,2-oxazole is Fc1ccc(C2=CC(c3cccc(C(F)(F)F)c3)(C(F)(F)F)ON2)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-2H-1,2-oxazole?
The InChIKey is LIGSQYGWEFMCLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9ClF7NO/c18-12-6-9(4-5-13(12)19)14-8-15(27-26-14,17(23,24)25)10-2-1-3-11(7-10)16(20,21)22/h1-8,26H.
What are the key properties of 3-(3-chloro-4-fluorophenyl)-5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-2H-1,2-oxazole?
3-(3-chloro-4-fluorophenyl)-5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-2H-1,2-oxazole has a molecular weight of 411.70 g/mol, XLogP of 5.83, 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-fluorophenyl)-5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-2H-1,2-oxazole is sourced from PubChem (CID 90694416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).