[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methyl-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium

C18H19F3N3O2+ — CID 8595734

IUPAC[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methyl-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium
SMILESCc1cc(-c2nnc(C[NH+](C)Cc3ccc(C(F)(F)F)cc3)o2)c(C)o1
InChIInChI=1S/C18H18F3N3O2/c1-11-8-15(12(2)25-11)17-23-22-16(26-17)10-24(3)9-13-4-6-14(7-5-13)18(19,20)21/h4-8H,9-10H2,1-3H3/p+1
InChIKeyACNMTILCEMFCEP-UHFFFAOYSA-O
MW366.36 g/mol
LogP3.18
Rot. Bonds5

About [5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methyl-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium

[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methyl-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium (PubChem CID 8595734) has the molecular formula C18H19F3N3O2+ and a molecular weight of 366.36 g/mol. Its IUPAC name is [5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methyl-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium.

Molecular Properties

Compound Name[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methyl-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium
PubChem CID8595734
Molecular FormulaC18H19F3N3O2+
Molecular Weight366.36 g/mol
Exact Mass366.14
IUPAC Name[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methyl-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium
SMILESCc1cc(-c2nnc(C[NH+](C)Cc3ccc(C(F)(F)F)cc3)o2)c(C)o1
InChIInChI=1S/C18H18F3N3O2/c1-11-8-15(12(2)25-11)17-23-22-16(26-17)10-24(3)9-13-4-6-14(7-5-13)18(19,20)21/h4-8H,9-10H2,1-3H3/p+1
InChIKeyACNMTILCEMFCEP-UHFFFAOYSA-O
XLogP3.18
TPSA56.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.36
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methyl-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methyl-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium?
The IUPAC name of [5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methyl-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium (CID 8595734) is [5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methyl-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium.
What is the SMILES notation for [5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methyl-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium?
The canonical SMILES for [5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methyl-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium is Cc1cc(-c2nnc(C[NH+](C)Cc3ccc(C(F)(F)F)cc3)o2)c(C)o1.
What is the InChIKey of [5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methyl-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium?
The InChIKey is ACNMTILCEMFCEP-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H18F3N3O2/c1-11-8-15(12(2)25-11)17-23-22-16(26-17)10-24(3)9-13-4-6-14(7-5-13)18(19,20)21/h4-8H,9-10H2,1-3H3/p+1.
What are the key properties of [5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methyl-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium?
[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methyl-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium has a molecular weight of 366.36 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methyl-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium is sourced from PubChem (CID 8595734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).