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

C18H27F3N2O3 — CID 156800031

IUPACtert-butyl 2-[[3-(8,8,8-trifluorooctan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate
SMILESC=C(Cc1nc(C(C)CCCCCC(F)(F)F)no1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H27F3N2O3/c1-12(9-7-6-8-10-18(19,20)21)15-22-14(26-23-15)11-13(2)16(24)25-17(3,4)5/h12H,2,6-11H2,1,3-5H3
InChIKeyRCKAMDIFDCPIHI-UHFFFAOYSA-N
MW376.42 g/mol
LogP5.13
Rot. Bonds9

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

tert-butyl 2-[[3-(8,8,8-trifluorooctan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate (PubChem CID 156800031) 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-trifluorooctan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl 2-[[3-(8,8,8-trifluorooctan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate
PubChem CID156800031
Molecular FormulaC18H27F3N2O3
Molecular Weight376.42 g/mol
Exact Mass376.20
IUPAC Nametert-butyl 2-[[3-(8,8,8-trifluorooctan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate
SMILESC=C(Cc1nc(C(C)CCCCCC(F)(F)F)no1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H27F3N2O3/c1-12(9-7-6-8-10-18(19,20)21)15-22-14(26-23-15)11-13(2)16(24)25-17(3,4)5/h12H,2,6-11H2,1,3-5H3
InChIKeyRCKAMDIFDCPIHI-UHFFFAOYSA-N
XLogP5.13
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.42
LogP ≤ 55.13
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-trifluorooctan-2-yl)-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-(8,8-Difluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid
CID 156799880
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
Tert-butyl 2-[[5-(1,1-difluorooctyl)-1,2,4-oxadiazol-3-yl]methyl]prop-2-enoate
CID 156799974
Tert-butyl 2-[[3-(6,6,8,8,8-pentafluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate
CID 156800017

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[3-(8,8,8-trifluorooctan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate?
The IUPAC name of tert-butyl 2-[[3-(8,8,8-trifluorooctan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate (CID 156800031) is tert-butyl 2-[[3-(8,8,8-trifluorooctan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate.
What is the SMILES notation for tert-butyl 2-[[3-(8,8,8-trifluorooctan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate?
The canonical SMILES for tert-butyl 2-[[3-(8,8,8-trifluorooctan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate is C=C(Cc1nc(C(C)CCCCCC(F)(F)F)no1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[3-(8,8,8-trifluorooctan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate?
The InChIKey is RCKAMDIFDCPIHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F3N2O3/c1-12(9-7-6-8-10-18(19,20)21)15-22-14(26-23-15)11-13(2)16(24)25-17(3,4)5/h12H,2,6-11H2,1,3-5H3.
What are the key properties of tert-butyl 2-[[3-(8,8,8-trifluorooctan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate?
tert-butyl 2-[[3-(8,8,8-trifluorooctan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate has a molecular weight of 376.42 g/mol, XLogP of 5.13, 9 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-trifluorooctan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate is sourced from PubChem (CID 156800031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).