4-[(4-fluorophenyl)methyl]-3-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-one

C17H12F4N2O2 — CID 135369002

IUPAC4-[(4-fluorophenyl)methyl]-3-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-one
SMILESO=c1onc(Cc2ccccc2C(F)(F)F)n1Cc1ccc(F)cc1
InChIInChI=1S/C17H12F4N2O2/c18-13-7-5-11(6-8-13)10-23-15(22-25-16(23)24)9-12-3-1-2-4-14(12)17(19,20)21/h1-8H,9-10H2
InChIKeyFOGHTOPVUNUYPO-UHFFFAOYSA-N
MW352.29 g/mol
LogP3.63
Rot. Bonds4

About 4-[(4-fluorophenyl)methyl]-3-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-one

4-[(4-fluorophenyl)methyl]-3-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-one (PubChem CID 135369002) has the molecular formula C17H12F4N2O2 and a molecular weight of 352.29 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methyl]-3-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name4-[(4-fluorophenyl)methyl]-3-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-one
PubChem CID135369002
Molecular FormulaC17H12F4N2O2
Molecular Weight352.29 g/mol
Exact Mass352.08
IUPAC Name4-[(4-fluorophenyl)methyl]-3-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-one
SMILESO=c1onc(Cc2ccccc2C(F)(F)F)n1Cc1ccc(F)cc1
InChIInChI=1S/C17H12F4N2O2/c18-13-7-5-11(6-8-13)10-23-15(22-25-16(23)24)9-12-3-1-2-4-14(12)17(19,20)21/h1-8H,9-10H2
InChIKeyFOGHTOPVUNUYPO-UHFFFAOYSA-N
XLogP3.63
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.29
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-(4-Fluoro-phenyl)-5-oxo-[1,2,4]oxadiazol-4-ylmethyl]-benzonitrile
CID 6487481
4-Benzyl-3-[12-(4-benzyl-5-oxo-1,2,4-oxadiazol-3-yl)dodecyl]-1,2,4-oxadiazol-5-one
CID 45484659
2-[[3-(4-Fluorophenyl)-5-oxo-1,2,4-oxadiazol-4-yl]methyl]benzonitrile
CID 1434977
4-Benzyl-3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one
CID 135368835
4-[(2-Bromo-5-fluorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one
CID 135368837
4-[[2-Chloro-3-(trifluoromethyl)phenyl]methyl]-3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one
CID 135368840
4-[(2-Chloro-6-fluorophenyl)methyl]-3-[(2,4-difluorophenyl)methyl]-1,2,4-oxadiazol-5-one
CID 135368843
4-(Cyclohexylmethyl)-3-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-one
CID 135368857
3,4-Bis[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one
CID 135368867
4-[(2-Chloro-4-fluorophenyl)methyl]-3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one
CID 135368870
3-[(2-Chloro-6-fluorophenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-one
CID 135368877
4-(Cyclohexylmethyl)-3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-one
CID 135368883

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)methyl]-3-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-one?
The IUPAC name of 4-[(4-fluorophenyl)methyl]-3-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-one (CID 135369002) is 4-[(4-fluorophenyl)methyl]-3-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 4-[(4-fluorophenyl)methyl]-3-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-one?
The canonical SMILES for 4-[(4-fluorophenyl)methyl]-3-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-one is O=c1onc(Cc2ccccc2C(F)(F)F)n1Cc1ccc(F)cc1.
What is the InChIKey of 4-[(4-fluorophenyl)methyl]-3-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-one?
The InChIKey is FOGHTOPVUNUYPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F4N2O2/c18-13-7-5-11(6-8-13)10-23-15(22-25-16(23)24)9-12-3-1-2-4-14(12)17(19,20)21/h1-8H,9-10H2.
What are the key properties of 4-[(4-fluorophenyl)methyl]-3-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-one?
4-[(4-fluorophenyl)methyl]-3-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-one has a molecular weight of 352.29 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)methyl]-3-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 135369002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).