3-[4-[2-[3-chloro-4-(trifluoromethyl)phenoxy]ethyl]-3-fluorophenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole

C18H10ClF7N2O2 — CID 155193222

IUPAC3-[4-[2-[3-chloro-4-(trifluoromethyl)phenoxy]ethyl]-3-fluorophenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
SMILESFc1cc(-c2noc(C(F)(F)F)n2)ccc1CCOc1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C18H10ClF7N2O2/c19-13-8-11(3-4-12(13)17(21,22)23)29-6-5-9-1-2-10(7-14(9)20)15-27-16(30-28-15)18(24,25)26/h1-4,7-8H,5-6H2
InChIKeyNSYKLCMASVPSLM-UHFFFAOYSA-N
MW454.73 g/mol
LogP6.19
Rot. Bonds5

About 3-[4-[2-[3-chloro-4-(trifluoromethyl)phenoxy]ethyl]-3-fluorophenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole

3-[4-[2-[3-chloro-4-(trifluoromethyl)phenoxy]ethyl]-3-fluorophenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole (PubChem CID 155193222) has the molecular formula C18H10ClF7N2O2 and a molecular weight of 454.73 g/mol. Its IUPAC name is 3-[4-[2-[3-chloro-4-(trifluoromethyl)phenoxy]ethyl]-3-fluorophenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[4-[2-[3-chloro-4-(trifluoromethyl)phenoxy]ethyl]-3-fluorophenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
PubChem CID155193222
Molecular FormulaC18H10ClF7N2O2
Molecular Weight454.73 g/mol
Exact Mass454.03
IUPAC Name3-[4-[2-[3-chloro-4-(trifluoromethyl)phenoxy]ethyl]-3-fluorophenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
SMILESFc1cc(-c2noc(C(F)(F)F)n2)ccc1CCOc1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C18H10ClF7N2O2/c19-13-8-11(3-4-12(13)17(21,22)23)29-6-5-9-1-2-10(7-14(9)20)15-27-16(30-28-15)18(24,25)26/h1-4,7-8H,5-6H2
InChIKeyNSYKLCMASVPSLM-UHFFFAOYSA-N
XLogP6.19
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.73
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[3-chloro-4-(trifluoromethyl)phenoxy]ethyl]-3-fluorophenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[4-[2-[3-chloro-4-(trifluoromethyl)phenoxy]ethyl]-3-fluorophenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole (CID 155193222) is 3-[4-[2-[3-chloro-4-(trifluoromethyl)phenoxy]ethyl]-3-fluorophenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[4-[2-[3-chloro-4-(trifluoromethyl)phenoxy]ethyl]-3-fluorophenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[4-[2-[3-chloro-4-(trifluoromethyl)phenoxy]ethyl]-3-fluorophenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole is Fc1cc(-c2noc(C(F)(F)F)n2)ccc1CCOc1ccc(C(F)(F)F)c(Cl)c1.
What is the InChIKey of 3-[4-[2-[3-chloro-4-(trifluoromethyl)phenoxy]ethyl]-3-fluorophenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The InChIKey is NSYKLCMASVPSLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10ClF7N2O2/c19-13-8-11(3-4-12(13)17(21,22)23)29-6-5-9-1-2-10(7-14(9)20)15-27-16(30-28-15)18(24,25)26/h1-4,7-8H,5-6H2.
What are the key properties of 3-[4-[2-[3-chloro-4-(trifluoromethyl)phenoxy]ethyl]-3-fluorophenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
3-[4-[2-[3-chloro-4-(trifluoromethyl)phenoxy]ethyl]-3-fluorophenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole has a molecular weight of 454.73 g/mol, XLogP of 6.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[3-chloro-4-(trifluoromethyl)phenoxy]ethyl]-3-fluorophenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 155193222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).