tert-butyl 2-[[3-(8,8,8-trifluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate

C18H27F3N2O3 — CID 156800036

IUPACtert-butyl 2-[[3-(8,8,8-trifluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate
SMILESC=C(Cc1nc(CCCCCCCC(F)(F)F)no1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H27F3N2O3/c1-13(16(24)25-17(2,3)4)12-15-22-14(23-26-15)10-8-6-5-7-9-11-18(19,20)21/h1,5-12H2,2-4H3
InChIKeyROOQXENHJLBLQP-UHFFFAOYSA-N
MW376.42 g/mol
LogP4.96
Rot. Bonds10

About tert-butyl 2-[[3-(8,8,8-trifluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate

tert-butyl 2-[[3-(8,8,8-trifluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate (PubChem CID 156800036) has the molecular formula C18H27F3N2O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is tert-butyl 2-[[3-(8,8,8-trifluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl 2-[[3-(8,8,8-trifluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate
PubChem CID156800036
Molecular FormulaC18H27F3N2O3
Molecular Weight376.42 g/mol
Exact Mass376.20
IUPAC Nametert-butyl 2-[[3-(8,8,8-trifluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate
SMILESC=C(Cc1nc(CCCCCCCC(F)(F)F)no1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H27F3N2O3/c1-13(16(24)25-17(2,3)4)12-15-22-14(23-26-15)10-8-6-5-7-9-11-18(19,20)21/h1,5-12H2,2-4H3
InChIKeyROOQXENHJLBLQP-UHFFFAOYSA-N
XLogP4.96
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl 2-[[3-(8,8,8-trifluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate with MolForge

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Related Compounds

2-[[3-(8,8,8-Trifluorooctan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid
CID 156537547
2-[[3-(8,8,8-Trifluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid
CID 156537584
Tert-butyl 2-[[3-(7,7,8,8,8-pentafluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate
CID 156537617
2-[[3-(7,7,8-Trifluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid
CID 156537672
Tert-butyl 2-[[3-(8,8-difluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate
CID 156537691
Tert-butyl 2-[[3-(9,9,9-trifluorononyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate
CID 156538046
2-[[3-(7,7,8,8,8-Pentafluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid
CID 156545621
2-[[3-(8,8-Difluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid
CID 156799880
2-[[3-(6,6,8,8,8-Pentafluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid
CID 156799911
Tert-butyl 2-[[3-(7,7-difluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate
CID 156799916
2-[[3-(9,9,9-Trifluorononyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid
CID 156799941
2-[[3-(1,1-Difluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid
CID 156799950

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[3-(8,8,8-trifluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate?
The IUPAC name of tert-butyl 2-[[3-(8,8,8-trifluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate (CID 156800036) is tert-butyl 2-[[3-(8,8,8-trifluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate.
What is the SMILES notation for tert-butyl 2-[[3-(8,8,8-trifluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate?
The canonical SMILES for tert-butyl 2-[[3-(8,8,8-trifluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate is C=C(Cc1nc(CCCCCCCC(F)(F)F)no1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[3-(8,8,8-trifluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate?
The InChIKey is ROOQXENHJLBLQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F3N2O3/c1-13(16(24)25-17(2,3)4)12-15-22-14(23-26-15)10-8-6-5-7-9-11-18(19,20)21/h1,5-12H2,2-4H3.
What are the key properties of tert-butyl 2-[[3-(8,8,8-trifluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate?
tert-butyl 2-[[3-(8,8,8-trifluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate has a molecular weight of 376.42 g/mol, XLogP of 4.96, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[3-(8,8,8-trifluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate is sourced from PubChem (CID 156800036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).