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

C12H9F3N2O2 — CID 146424992

IUPAC5-[3-cyclopropyl-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one
SMILESO=c1[nH]nc(-c2ccc(C(F)(F)F)c(C3CC3)c2)o1
InChIInChI=1S/C12H9F3N2O2/c13-12(14,15)9-4-3-7(5-8(9)6-1-2-6)10-16-17-11(18)19-10/h3-6H,1-2H2,(H,17,18)
InChIKeyZTDFLBMBGFDWJT-UHFFFAOYSA-N
MW270.21 g/mol
LogP2.93
Rot. Bonds2

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

5-[3-cyclopropyl-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one (PubChem CID 146424992) has the molecular formula C12H9F3N2O2 and a molecular weight of 270.21 g/mol. Its IUPAC name is 5-[3-cyclopropyl-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-[3-cyclopropyl-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one
PubChem CID146424992
Molecular FormulaC12H9F3N2O2
Molecular Weight270.21 g/mol
Exact Mass270.06
IUPAC Name5-[3-cyclopropyl-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one
SMILESO=c1[nH]nc(-c2ccc(C(F)(F)F)c(C3CC3)c2)o1
InChIInChI=1S/C12H9F3N2O2/c13-12(14,15)9-4-3-7(5-8(9)6-1-2-6)10-16-17-11(18)19-10/h3-6H,1-2H2,(H,17,18)
InChIKeyZTDFLBMBGFDWJT-UHFFFAOYSA-N
XLogP2.93
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.21
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[3-cyclopropyl-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-[3-cyclopropyl-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one (CID 146424992) is 5-[3-cyclopropyl-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-[3-cyclopropyl-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-[3-cyclopropyl-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one is O=c1[nH]nc(-c2ccc(C(F)(F)F)c(C3CC3)c2)o1.
What is the InChIKey of 5-[3-cyclopropyl-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one?
The InChIKey is ZTDFLBMBGFDWJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O2/c13-12(14,15)9-4-3-7(5-8(9)6-1-2-6)10-16-17-11(18)19-10/h3-6H,1-2H2,(H,17,18).
What are the key properties of 5-[3-cyclopropyl-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one?
5-[3-cyclopropyl-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one has a molecular weight of 270.21 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-cyclopropyl-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 146424992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).