5-[3-chloro-5-(trifluoromethoxy)phenyl]-3H-1,3,4-oxadiazol-2-one

C9H4ClF3N2O3 — CID 150076052

IUPAC5-[3-chloro-5-(trifluoromethoxy)phenyl]-3H-1,3,4-oxadiazol-2-one
SMILESO=c1[nH]nc(-c2cc(Cl)cc(OC(F)(F)F)c2)o1
InChIInChI=1S/C9H4ClF3N2O3/c10-5-1-4(7-14-15-8(16)17-7)2-6(3-5)18-9(11,12)13/h1-3H,(H,15,16)
InChIKeyDQGZSTQEIUMUPJ-UHFFFAOYSA-N
MW280.59 g/mol
LogP2.58
Rot. Bonds2

About 5-[3-chloro-5-(trifluoromethoxy)phenyl]-3H-1,3,4-oxadiazol-2-one

5-[3-chloro-5-(trifluoromethoxy)phenyl]-3H-1,3,4-oxadiazol-2-one (PubChem CID 150076052) has the molecular formula C9H4ClF3N2O3 and a molecular weight of 280.59 g/mol. Its IUPAC name is 5-[3-chloro-5-(trifluoromethoxy)phenyl]-3H-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-[3-chloro-5-(trifluoromethoxy)phenyl]-3H-1,3,4-oxadiazol-2-one
PubChem CID150076052
Molecular FormulaC9H4ClF3N2O3
Molecular Weight280.59 g/mol
Exact Mass279.99
IUPAC Name5-[3-chloro-5-(trifluoromethoxy)phenyl]-3H-1,3,4-oxadiazol-2-one
SMILESO=c1[nH]nc(-c2cc(Cl)cc(OC(F)(F)F)c2)o1
InChIInChI=1S/C9H4ClF3N2O3/c10-5-1-4(7-14-15-8(16)17-7)2-6(3-5)18-9(11,12)13/h1-3H,(H,15,16)
InChIKeyDQGZSTQEIUMUPJ-UHFFFAOYSA-N
XLogP2.58
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.59
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-chloro-5-(trifluoromethoxy)phenyl]-3H-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-[3-chloro-5-(trifluoromethoxy)phenyl]-3H-1,3,4-oxadiazol-2-one (CID 150076052) is 5-[3-chloro-5-(trifluoromethoxy)phenyl]-3H-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-[3-chloro-5-(trifluoromethoxy)phenyl]-3H-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-[3-chloro-5-(trifluoromethoxy)phenyl]-3H-1,3,4-oxadiazol-2-one is O=c1[nH]nc(-c2cc(Cl)cc(OC(F)(F)F)c2)o1.
What is the InChIKey of 5-[3-chloro-5-(trifluoromethoxy)phenyl]-3H-1,3,4-oxadiazol-2-one?
The InChIKey is DQGZSTQEIUMUPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4ClF3N2O3/c10-5-1-4(7-14-15-8(16)17-7)2-6(3-5)18-9(11,12)13/h1-3H,(H,15,16).
What are the key properties of 5-[3-chloro-5-(trifluoromethoxy)phenyl]-3H-1,3,4-oxadiazol-2-one?
5-[3-chloro-5-(trifluoromethoxy)phenyl]-3H-1,3,4-oxadiazol-2-one has a molecular weight of 280.59 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-chloro-5-(trifluoromethoxy)phenyl]-3H-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 150076052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).