2-(2,2-dimethylpropyl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole

C14H15F3N2O — CID 91525485

IUPAC2-(2,2-dimethylpropyl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
SMILESCC(C)(C)Cc1nnc(-c2ccc(C(F)(F)F)cc2)o1
InChIInChI=1S/C14H15F3N2O/c1-13(2,3)8-11-18-19-12(20-11)9-4-6-10(7-5-9)14(15,16)17/h4-7H,8H2,1-3H3
InChIKeyQLVUAVQXMYANCV-UHFFFAOYSA-N
MW284.28 g/mol
LogP4.34
Rot. Bonds2

About 2-(2,2-dimethylpropyl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole

2-(2,2-dimethylpropyl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole (PubChem CID 91525485) has the molecular formula C14H15F3N2O and a molecular weight of 284.28 g/mol. Its IUPAC name is 2-(2,2-dimethylpropyl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(2,2-dimethylpropyl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
PubChem CID91525485
Molecular FormulaC14H15F3N2O
Molecular Weight284.28 g/mol
Exact Mass284.11
IUPAC Name2-(2,2-dimethylpropyl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
SMILESCC(C)(C)Cc1nnc(-c2ccc(C(F)(F)F)cc2)o1
InChIInChI=1S/C14H15F3N2O/c1-13(2,3)8-11-18-19-12(20-11)9-4-6-10(7-5-9)14(15,16)17/h4-7H,8H2,1-3H3
InChIKeyQLVUAVQXMYANCV-UHFFFAOYSA-N
XLogP4.34
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropyl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(2,2-dimethylpropyl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole (CID 91525485) is 2-(2,2-dimethylpropyl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(2,2-dimethylpropyl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(2,2-dimethylpropyl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole is CC(C)(C)Cc1nnc(-c2ccc(C(F)(F)F)cc2)o1.
What is the InChIKey of 2-(2,2-dimethylpropyl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole?
The InChIKey is QLVUAVQXMYANCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O/c1-13(2,3)8-11-18-19-12(20-11)9-4-6-10(7-5-9)14(15,16)17/h4-7H,8H2,1-3H3.
What are the key properties of 2-(2,2-dimethylpropyl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole?
2-(2,2-dimethylpropyl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole has a molecular weight of 284.28 g/mol, XLogP of 4.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropyl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 91525485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).