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

C9H5F3N2O2 — CID 15462811

IUPAC5-[4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one
SMILESO=c1[nH]nc(-c2ccc(C(F)(F)F)cc2)o1
InChIInChI=1S/C9H5F3N2O2/c10-9(11,12)6-3-1-5(2-4-6)7-13-14-8(15)16-7/h1-4H,(H,14,15)
InChIKeyBCRSLAQHKCXLSV-UHFFFAOYSA-N
MW230.15 g/mol
LogP2.05
Rot. Bonds1

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

5-[4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one (PubChem CID 15462811) has the molecular formula C9H5F3N2O2 and a molecular weight of 230.15 g/mol. Its IUPAC name is 5-[4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-[4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one
PubChem CID15462811
Molecular FormulaC9H5F3N2O2
Molecular Weight230.15 g/mol
Exact Mass230.03
IUPAC Name5-[4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one
SMILESO=c1[nH]nc(-c2ccc(C(F)(F)F)cc2)o1
InChIInChI=1S/C9H5F3N2O2/c10-9(11,12)6-3-1-5(2-4-6)7-13-14-8(15)16-7/h1-4H,(H,14,15)
InChIKeyBCRSLAQHKCXLSV-UHFFFAOYSA-N
XLogP2.05
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.15
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-[4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one (CID 15462811) is 5-[4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-[4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-[4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one is O=c1[nH]nc(-c2ccc(C(F)(F)F)cc2)o1.
What is the InChIKey of 5-[4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one?
The InChIKey is BCRSLAQHKCXLSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F3N2O2/c10-9(11,12)6-3-1-5(2-4-6)7-13-14-8(15)16-7/h1-4H,(H,14,15).
What are the key properties of 5-[4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one?
5-[4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one has a molecular weight of 230.15 g/mol, XLogP of 2.05, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 15462811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).