3-[1-[3-fluoro-4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]-4H-1,2,4-oxadiazol-5-one

C17H12F4N2O2 — CID 135487511

IUPAC3-[1-[3-fluoro-4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]-4H-1,2,4-oxadiazol-5-one
SMILESCC(c1ccc(-c2ccc(C(F)(F)F)cc2)c(F)c1)c1noc(=O)[nH]1
InChIInChI=1S/C17H12F4N2O2/c1-9(15-22-16(24)25-23-15)11-4-7-13(14(18)8-11)10-2-5-12(6-3-10)17(19,20)21/h2-9H,1H3,(H,22,23,24)
InChIKeyBGBIRITUKVVOAT-UHFFFAOYSA-N
MW352.29 g/mol
LogP4.34
Rot. Bonds3

About 3-[1-[3-fluoro-4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]-4H-1,2,4-oxadiazol-5-one

3-[1-[3-fluoro-4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 135487511) has the molecular formula C17H12F4N2O2 and a molecular weight of 352.29 g/mol. Its IUPAC name is 3-[1-[3-fluoro-4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[1-[3-fluoro-4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID135487511
Molecular FormulaC17H12F4N2O2
Molecular Weight352.29 g/mol
Exact Mass352.08
IUPAC Name3-[1-[3-fluoro-4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]-4H-1,2,4-oxadiazol-5-one
SMILESCC(c1ccc(-c2ccc(C(F)(F)F)cc2)c(F)c1)c1noc(=O)[nH]1
InChIInChI=1S/C17H12F4N2O2/c1-9(15-22-16(24)25-23-15)11-4-7-13(14(18)8-11)10-2-5-12(6-3-10)17(19,20)21/h2-9H,1H3,(H,22,23,24)
InChIKeyBGBIRITUKVVOAT-UHFFFAOYSA-N
XLogP4.34
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.29
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-fluoro-4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[1-[3-fluoro-4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]-4H-1,2,4-oxadiazol-5-one (CID 135487511) is 3-[1-[3-fluoro-4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[1-[3-fluoro-4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[1-[3-fluoro-4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]-4H-1,2,4-oxadiazol-5-one is CC(c1ccc(-c2ccc(C(F)(F)F)cc2)c(F)c1)c1noc(=O)[nH]1.
What is the InChIKey of 3-[1-[3-fluoro-4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is BGBIRITUKVVOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F4N2O2/c1-9(15-22-16(24)25-23-15)11-4-7-13(14(18)8-11)10-2-5-12(6-3-10)17(19,20)21/h2-9H,1H3,(H,22,23,24).
What are the key properties of 3-[1-[3-fluoro-4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]-4H-1,2,4-oxadiazol-5-one?
3-[1-[3-fluoro-4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 352.29 g/mol, XLogP of 4.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-fluoro-4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 135487511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).