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

C12H11F3N2O2 — CID 162675346

IUPAC5-[4-propan-2-yl-3-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one
SMILESCC(C)c1ccc(-c2n[nH]c(=O)o2)cc1C(F)(F)F
InChIInChI=1S/C12H11F3N2O2/c1-6(2)8-4-3-7(5-9(8)12(13,14)15)10-16-17-11(18)19-10/h3-6H,1-2H3,(H,17,18)
InChIKeyFTQQVCVDTXTOAX-UHFFFAOYSA-N
MW272.23 g/mol
LogP3.17
Rot. Bonds2

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

5-[4-propan-2-yl-3-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one (PubChem CID 162675346) has the molecular formula C12H11F3N2O2 and a molecular weight of 272.23 g/mol. Its IUPAC name is 5-[4-propan-2-yl-3-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-[4-propan-2-yl-3-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one
PubChem CID162675346
Molecular FormulaC12H11F3N2O2
Molecular Weight272.23 g/mol
Exact Mass272.08
IUPAC Name5-[4-propan-2-yl-3-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one
SMILESCC(C)c1ccc(-c2n[nH]c(=O)o2)cc1C(F)(F)F
InChIInChI=1S/C12H11F3N2O2/c1-6(2)8-4-3-7(5-9(8)12(13,14)15)10-16-17-11(18)19-10/h3-6H,1-2H3,(H,17,18)
InChIKeyFTQQVCVDTXTOAX-UHFFFAOYSA-N
XLogP3.17
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.23
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(4-Fluorophenyl)-1,3,4-oxadiazol-2(3H)-one
CID 2535079
5-(4-Methylphenyl)-1,3,4-oxadiazol-2(3H)-one
CID 12777256
5-(4-isopropylphenyl)-1,3,4-oxadiazol-2(3H)-one
CID 312920
5-(4-Tert-butylphenyl)-1,3,4-oxadiazol-2-ol
CID 858350
5-(4-(Trifluoromethyl)phenyl)-1,3,4-oxadiazol-2(3H)-one
CID 15462811
5-(4-Ethylphenyl)-1,3,4-oxadiazol-2-ol
CID 64147246
5-[2-(Trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-ol
CID 64193808
5-[3-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one
CID 64194180
5-(3-Ethylphenyl)-1,3,4-oxadiazol-2-ol
CID 146425078
5-(3-Cyclopropylphenyl)-1,3,4-oxadiazol-2-ol
CID 146437790
5-(4-Cyclopropylphenyl)-1,3,4-oxadiazol-2-ol
CID 150725029
5-(2-methylphenyl)-3H-1,3,4-oxadiazol-2-one
CID 833670

Frequently Asked Questions

What is the IUPAC name of 5-[4-propan-2-yl-3-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-[4-propan-2-yl-3-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one (CID 162675346) is 5-[4-propan-2-yl-3-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-[4-propan-2-yl-3-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-[4-propan-2-yl-3-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one is CC(C)c1ccc(-c2n[nH]c(=O)o2)cc1C(F)(F)F.
What is the InChIKey of 5-[4-propan-2-yl-3-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one?
The InChIKey is FTQQVCVDTXTOAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O2/c1-6(2)8-4-3-7(5-9(8)12(13,14)15)10-16-17-11(18)19-10/h3-6H,1-2H3,(H,17,18).
What are the key properties of 5-[4-propan-2-yl-3-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one?
5-[4-propan-2-yl-3-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one has a molecular weight of 272.23 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-propan-2-yl-3-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 162675346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).