2-(2-methyl-2-propylhexyl)-5-(trifluoromethyl)-1,3,4-oxadiazole

C13H21F3N2O — CID 134170719

IUPAC2-(2-methyl-2-propylhexyl)-5-(trifluoromethyl)-1,3,4-oxadiazole
SMILESCCCCC(C)(CCC)Cc1nnc(C(F)(F)F)o1
InChIInChI=1S/C13H21F3N2O/c1-4-6-8-12(3,7-5-2)9-10-17-18-11(19-10)13(14,15)16/h4-9H2,1-3H3
InChIKeyXRIGCMNHHFRTEP-UHFFFAOYSA-N
MW278.32 g/mol
LogP4.63
Rot. Bonds7

About 2-(2-methyl-2-propylhexyl)-5-(trifluoromethyl)-1,3,4-oxadiazole

2-(2-methyl-2-propylhexyl)-5-(trifluoromethyl)-1,3,4-oxadiazole (PubChem CID 134170719) has the molecular formula C13H21F3N2O and a molecular weight of 278.32 g/mol. Its IUPAC name is 2-(2-methyl-2-propylhexyl)-5-(trifluoromethyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(2-methyl-2-propylhexyl)-5-(trifluoromethyl)-1,3,4-oxadiazole
PubChem CID134170719
Molecular FormulaC13H21F3N2O
Molecular Weight278.32 g/mol
Exact Mass278.16
IUPAC Name2-(2-methyl-2-propylhexyl)-5-(trifluoromethyl)-1,3,4-oxadiazole
SMILESCCCCC(C)(CCC)Cc1nnc(C(F)(F)F)o1
InChIInChI=1S/C13H21F3N2O/c1-4-6-8-12(3,7-5-2)9-10-17-18-11(19-10)13(14,15)16/h4-9H2,1-3H3
InChIKeyXRIGCMNHHFRTEP-UHFFFAOYSA-N
XLogP4.63
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-2-propylhexyl)-5-(trifluoromethyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(2-methyl-2-propylhexyl)-5-(trifluoromethyl)-1,3,4-oxadiazole (CID 134170719) is 2-(2-methyl-2-propylhexyl)-5-(trifluoromethyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(2-methyl-2-propylhexyl)-5-(trifluoromethyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(2-methyl-2-propylhexyl)-5-(trifluoromethyl)-1,3,4-oxadiazole is CCCCC(C)(CCC)Cc1nnc(C(F)(F)F)o1.
What is the InChIKey of 2-(2-methyl-2-propylhexyl)-5-(trifluoromethyl)-1,3,4-oxadiazole?
The InChIKey is XRIGCMNHHFRTEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O/c1-4-6-8-12(3,7-5-2)9-10-17-18-11(19-10)13(14,15)16/h4-9H2,1-3H3.
What are the key properties of 2-(2-methyl-2-propylhexyl)-5-(trifluoromethyl)-1,3,4-oxadiazole?
2-(2-methyl-2-propylhexyl)-5-(trifluoromethyl)-1,3,4-oxadiazole has a molecular weight of 278.32 g/mol, XLogP of 4.63, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-2-propylhexyl)-5-(trifluoromethyl)-1,3,4-oxadiazole is sourced from PubChem (CID 134170719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).