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

C15H14F6N2O — CID 87987061

IUPAC2-[3,5-bis(trifluoromethyl)phenyl]-5-(2,2-dimethylpropyl)-1,3,4-oxadiazole
SMILESCC(C)(C)Cc1nnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)o1
InChIInChI=1S/C15H14F6N2O/c1-13(2,3)7-11-22-23-12(24-11)8-4-9(14(16,17)18)6-10(5-8)15(19,20)21/h4-6H,7H2,1-3H3
InChIKeyWDHWSHRWDCFMFK-UHFFFAOYSA-N
MW352.28 g/mol
LogP5.36
Rot. Bonds2

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

2-[3,5-bis(trifluoromethyl)phenyl]-5-(2,2-dimethylpropyl)-1,3,4-oxadiazole (PubChem CID 87987061) has the molecular formula C15H14F6N2O and a molecular weight of 352.28 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-5-(2,2-dimethylpropyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)phenyl]-5-(2,2-dimethylpropyl)-1,3,4-oxadiazole
PubChem CID87987061
Molecular FormulaC15H14F6N2O
Molecular Weight352.28 g/mol
Exact Mass352.10
IUPAC Name2-[3,5-bis(trifluoromethyl)phenyl]-5-(2,2-dimethylpropyl)-1,3,4-oxadiazole
SMILESCC(C)(C)Cc1nnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)o1
InChIInChI=1S/C15H14F6N2O/c1-13(2,3)7-11-22-23-12(24-11)8-4-9(14(16,17)18)6-10(5-8)15(19,20)21/h4-6H,7H2,1-3H3
InChIKeyWDHWSHRWDCFMFK-UHFFFAOYSA-N
XLogP5.36
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.28
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,2-dimethylpropyl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
CID 91525485
2-methyl-N-[[5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine
CID 62137593
4-[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]benzoic acid
CID 55184922
1-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1,3,4-oxadiazol-2-yl]-2-methylpropan-2-amine
CID 71731532
2-(2,2-dimethylpropyl)-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 86702015
2-(3,5-dibromophenyl)-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
CID 58961736
8,17,26-tritert-butyl-29,31,33-trioxa-3,4,12,13,21,22-hexazaheptacyclo[22.3.1.12,5.16,10.111,14.115,19.120,23]tritriaconta-1(28),2,4,6(32),7,9,11,13,15,17,19(30),20,22,24,26-pentadecaene
CID 102320160
2-(2-chloroethyl)-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
CID 43513245
(1R)-2,2-dimethyl-1-[5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propan-1-ol;(1S)-2,2-dimethyl-1-[5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propan-1-ol
CID 159221377
2-[5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]acetic acid
CID 4200420
N-[[5-(3,5-difluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-methylpropan-2-amine
CID 62138147
2-(2,2-dimethylpropyl)-5-[4-(2,2-dimethylpropyl)-1,3-thiazol-2-yl]-1,3,4-oxadiazole
CID 121311862

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-5-(2,2-dimethylpropyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-5-(2,2-dimethylpropyl)-1,3,4-oxadiazole (CID 87987061) is 2-[3,5-bis(trifluoromethyl)phenyl]-5-(2,2-dimethylpropyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-5-(2,2-dimethylpropyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-5-(2,2-dimethylpropyl)-1,3,4-oxadiazole is CC(C)(C)Cc1nnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)o1.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-5-(2,2-dimethylpropyl)-1,3,4-oxadiazole?
The InChIKey is WDHWSHRWDCFMFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F6N2O/c1-13(2,3)7-11-22-23-12(24-11)8-4-9(14(16,17)18)6-10(5-8)15(19,20)21/h4-6H,7H2,1-3H3.
What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-5-(2,2-dimethylpropyl)-1,3,4-oxadiazole?
2-[3,5-bis(trifluoromethyl)phenyl]-5-(2,2-dimethylpropyl)-1,3,4-oxadiazole has a molecular weight of 352.28 g/mol, XLogP of 5.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)phenyl]-5-(2,2-dimethylpropyl)-1,3,4-oxadiazole is sourced from PubChem (CID 87987061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).