1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl 2-(4-fluorophenyl)acetate

C19H14F4N2O3 — CID 55547398

IUPAC1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl 2-(4-fluorophenyl)acetate
SMILESCC(OC(=O)Cc1ccc(F)cc1)c1nc(-c2cccc(C(F)(F)F)c2)no1
InChIInChI=1S/C19H14F4N2O3/c1-11(27-16(26)9-12-5-7-15(20)8-6-12)18-24-17(25-28-18)13-3-2-4-14(10-13)19(21,22)23/h2-8,10-11H,9H2,1H3
InChIKeyJBVAQOFLJYKXNQ-UHFFFAOYSA-N
MW394.32 g/mol
LogP4.74
Rot. Bonds5

About 1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl 2-(4-fluorophenyl)acetate

1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl 2-(4-fluorophenyl)acetate (PubChem CID 55547398) has the molecular formula C19H14F4N2O3 and a molecular weight of 394.32 g/mol. Its IUPAC name is 1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl 2-(4-fluorophenyl)acetate.

Molecular Properties

Compound Name1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl 2-(4-fluorophenyl)acetate
PubChem CID55547398
Molecular FormulaC19H14F4N2O3
Molecular Weight394.32 g/mol
Exact Mass394.09
IUPAC Name1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl 2-(4-fluorophenyl)acetate
SMILESCC(OC(=O)Cc1ccc(F)cc1)c1nc(-c2cccc(C(F)(F)F)c2)no1
InChIInChI=1S/C19H14F4N2O3/c1-11(27-16(26)9-12-5-7-15(20)8-6-12)18-24-17(25-28-18)13-3-2-4-14(10-13)19(21,22)23/h2-8,10-11H,9H2,1H3
InChIKeyJBVAQOFLJYKXNQ-UHFFFAOYSA-N
XLogP4.74
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.32
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1S)-1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethanol
CID 66264287
1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 2-[4-(trifluoromethyl)phenyl]acetate
CID 55553491
1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 2-(4-bromophenyl)acetate
CID 46548702
N-methyl-1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 63347519
1-[3-methoxy-4-[(1R)-1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethoxy]phenyl]ethanone
CID 95783906
N-methyl-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 63347563
1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl 2-chloro-5-nitrobenzoate
CID 55483329
1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 55504941
2-(4-fluorophenyl)-1-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]ethanone
CID 71784104
1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 55483683
N-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]cyclobutanecarboxamide
CID 91635714
1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 55483758

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl 2-(4-fluorophenyl)acetate?
The IUPAC name of 1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl 2-(4-fluorophenyl)acetate (CID 55547398) is 1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl 2-(4-fluorophenyl)acetate.
What is the SMILES notation for 1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl 2-(4-fluorophenyl)acetate?
The canonical SMILES for 1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl 2-(4-fluorophenyl)acetate is CC(OC(=O)Cc1ccc(F)cc1)c1nc(-c2cccc(C(F)(F)F)c2)no1.
What is the InChIKey of 1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl 2-(4-fluorophenyl)acetate?
The InChIKey is JBVAQOFLJYKXNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F4N2O3/c1-11(27-16(26)9-12-5-7-15(20)8-6-12)18-24-17(25-28-18)13-3-2-4-14(10-13)19(21,22)23/h2-8,10-11H,9H2,1H3.
What are the key properties of 1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl 2-(4-fluorophenyl)acetate?
1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl 2-(4-fluorophenyl)acetate has a molecular weight of 394.32 g/mol, XLogP of 4.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl 2-(4-fluorophenyl)acetate is sourced from PubChem (CID 55547398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).