2-(1,3-benzodioxol-5-yl)-5-[3-(2,2,2-trifluoroethoxy)phenyl]-1,3,4-oxadiazole

C17H11F3N2O4 — CID 19552640

IUPAC2-(1,3-benzodioxol-5-yl)-5-[3-(2,2,2-trifluoroethoxy)phenyl]-1,3,4-oxadiazole
SMILESFC(F)(F)COc1cccc(-c2nnc(-c3ccc4c(c3)OCO4)o2)c1
InChIInChI=1S/C17H11F3N2O4/c18-17(19,20)8-23-12-3-1-2-10(6-12)15-21-22-16(26-15)11-4-5-13-14(7-11)25-9-24-13/h1-7H,8-9H2
InChIKeyZEWKIPTUDGYUNF-UHFFFAOYSA-N
MW364.28 g/mol
LogP4.07
Rot. Bonds4

About 2-(1,3-benzodioxol-5-yl)-5-[3-(2,2,2-trifluoroethoxy)phenyl]-1,3,4-oxadiazole

2-(1,3-benzodioxol-5-yl)-5-[3-(2,2,2-trifluoroethoxy)phenyl]-1,3,4-oxadiazole (PubChem CID 19552640) has the molecular formula C17H11F3N2O4 and a molecular weight of 364.28 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-5-[3-(2,2,2-trifluoroethoxy)phenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-5-[3-(2,2,2-trifluoroethoxy)phenyl]-1,3,4-oxadiazole
PubChem CID19552640
Molecular FormulaC17H11F3N2O4
Molecular Weight364.28 g/mol
Exact Mass364.07
IUPAC Name2-(1,3-benzodioxol-5-yl)-5-[3-(2,2,2-trifluoroethoxy)phenyl]-1,3,4-oxadiazole
SMILESFC(F)(F)COc1cccc(-c2nnc(-c3ccc4c(c3)OCO4)o2)c1
InChIInChI=1S/C17H11F3N2O4/c18-17(19,20)8-23-12-3-1-2-10(6-12)15-21-22-16(26-15)11-4-5-13-14(7-11)25-9-24-13/h1-7H,8-9H2
InChIKeyZEWKIPTUDGYUNF-UHFFFAOYSA-N
XLogP4.07
TPSA66.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.28
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-methoxyphenyl)-1,3,4-oxadiazole
CID 53153647
2-(1,3-benzodioxol-5-yl)-5-[3-[(2-bromophenoxy)methyl]phenyl]-1,3,4-oxadiazole
CID 19542619
2-(1,3-benzodioxol-5-yl)-5-(3,4-dichlorophenyl)-1,3,4-oxadiazole
CID 903866
2-[5-(1,3-benzodioxol-5-yloxymethyl)furan-2-yl]-5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazole
CID 19552802
5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazole-2-carbonitrile
CID 154190788
2-[3-(oxolan-2-ylmethoxy)phenyl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
CID 167961300
4-[5-[3-[2-(2-fluoroethoxy)ethoxy]phenyl]-1,3,4-oxadiazol-2-yl]-N-methylaniline
CID 44548111
6-[3-(2,2,2-trifluoroethoxy)phenyl]pyridazin-3-amine
CID 178065217
5-(1,3-benzodioxol-5-yl)-N-[(3-methoxyphenyl)methyl]-1,3,4-oxadiazole-2-carboxamide
CID 22520135
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]urea
CID 86994191
4-[3-(2,2,2-trifluoroethoxy)phenyl]benzaldehyde
CID 138857774
2-(1,3-benzodioxol-5-yl)-5-(2,4-dichlorophenyl)-1,3,4-oxadiazole
CID 756146

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-5-[3-(2,2,2-trifluoroethoxy)phenyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-5-[3-(2,2,2-trifluoroethoxy)phenyl]-1,3,4-oxadiazole (CID 19552640) is 2-(1,3-benzodioxol-5-yl)-5-[3-(2,2,2-trifluoroethoxy)phenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-5-[3-(2,2,2-trifluoroethoxy)phenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-5-[3-(2,2,2-trifluoroethoxy)phenyl]-1,3,4-oxadiazole is FC(F)(F)COc1cccc(-c2nnc(-c3ccc4c(c3)OCO4)o2)c1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-5-[3-(2,2,2-trifluoroethoxy)phenyl]-1,3,4-oxadiazole?
The InChIKey is ZEWKIPTUDGYUNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N2O4/c18-17(19,20)8-23-12-3-1-2-10(6-12)15-21-22-16(26-15)11-4-5-13-14(7-11)25-9-24-13/h1-7H,8-9H2.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-5-[3-(2,2,2-trifluoroethoxy)phenyl]-1,3,4-oxadiazole?
2-(1,3-benzodioxol-5-yl)-5-[3-(2,2,2-trifluoroethoxy)phenyl]-1,3,4-oxadiazole has a molecular weight of 364.28 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-5-[3-(2,2,2-trifluoroethoxy)phenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 19552640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).