[2-prop-2-enoyloxy-4-(2,2,2-trifluoroethylamino)butyl] prop-2-enoate

C12H16F3NO4 — CID 146374385

IUPAC[2-prop-2-enoyloxy-4-(2,2,2-trifluoroethylamino)butyl] prop-2-enoate
SMILESC=CC(=O)OCC(CCNCC(F)(F)F)OC(=O)C=C
InChIInChI=1S/C12H16F3NO4/c1-3-10(17)19-7-9(20-11(18)4-2)5-6-16-8-12(13,14)15/h3-4,9,16H,1-2,5-8H2
InChIKeyYREVEVZSWWSMNZ-UHFFFAOYSA-N
MW295.26 g/mol
LogP1.36
Rot. Bonds9

About [2-prop-2-enoyloxy-4-(2,2,2-trifluoroethylamino)butyl] prop-2-enoate

[2-prop-2-enoyloxy-4-(2,2,2-trifluoroethylamino)butyl] prop-2-enoate (PubChem CID 146374385) has the molecular formula C12H16F3NO4 and a molecular weight of 295.26 g/mol. Its IUPAC name is [2-prop-2-enoyloxy-4-(2,2,2-trifluoroethylamino)butyl] prop-2-enoate.

Molecular Properties

Compound Name[2-prop-2-enoyloxy-4-(2,2,2-trifluoroethylamino)butyl] prop-2-enoate
PubChem CID146374385
Molecular FormulaC12H16F3NO4
Molecular Weight295.26 g/mol
Exact Mass295.10
IUPAC Name[2-prop-2-enoyloxy-4-(2,2,2-trifluoroethylamino)butyl] prop-2-enoate
SMILESC=CC(=O)OCC(CCNCC(F)(F)F)OC(=O)C=C
InChIInChI=1S/C12H16F3NO4/c1-3-10(17)19-7-9(20-11(18)4-2)5-6-16-8-12(13,14)15/h3-4,9,16H,1-2,5-8H2
InChIKeyYREVEVZSWWSMNZ-UHFFFAOYSA-N
XLogP1.36
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.26
LogP ≤ 51.36
H-Bond Donors ≤ 51
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'}

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Related Compounds

4,5-di(prop-2-enoyloxy)pentyl prop-2-enoate
CID 58231919
(4,4,5-trifluoro-2-prop-2-enoyloxypentyl) prop-2-enoate
CID 89335761
2-prop-2-enoyloxyheptyl prop-2-enoate
CID 123616440
(2-prop-2-enoyloxy-6-sulfanylidenehexyl) prop-2-enoate
CID 18431296
[4,4,5,5,6,6,7,7,8,8,9,9-dodecafluoro-12-formyloxy-2,11-di(prop-2-enoyloxy)dodecyl] prop-2-enoate
CID 20668050
(4,4,5,5-tetrafluoro-2,8-dihydroxy-7-prop-2-enoyloxyoctyl) prop-2-enoate
CID 20668065
[9-(methanesulfonamido)-9-oxo-2-prop-2-enoyloxynonyl] prop-2-enoate
CID 146374436
2,3-di(propanoyloxy)propyl propanoate;2,3-di(prop-2-enoyloxy)propyl prop-2-enoate
CID 160690637
[1-hydroxy-3-(2,2,2-trifluoroethoxy)propan-2-yl] prop-2-enoate
CID 143704961
3-(3-hydroxy-2-prop-2-enoyloxypropoxy)-3-oxopropanoic acid
CID 176832226
5,6-di(prop-2-enoyloxy)hexyl prop-2-enoate;7,8-di(prop-2-enoyloxy)octyl prop-2-enoate;4,5-di(prop-2-enoyloxy)pentyl prop-2-enoate;2,3-di(prop-2-enoyloxy)propyl prop-2-enoate;methane;[8-prop-2-enoyloxy-7-(prop-2-enoyloxymethyl)octyl] prop-2-enoate;[5-prop-2-enoyloxy-4-(prop-2-enoyloxymethyl)pentyl] prop-2-enoate;[3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate
CID 157055380
(4,4,5,5,6,6,7,7,8,8,9,9-dodecafluoro-2,12-dihydroxy-11-prop-2-enoyloxydodecyl) prop-2-enoate
CID 20668058

Frequently Asked Questions

What is the IUPAC name of [2-prop-2-enoyloxy-4-(2,2,2-trifluoroethylamino)butyl] prop-2-enoate?
The IUPAC name of [2-prop-2-enoyloxy-4-(2,2,2-trifluoroethylamino)butyl] prop-2-enoate (CID 146374385) is [2-prop-2-enoyloxy-4-(2,2,2-trifluoroethylamino)butyl] prop-2-enoate.
What is the SMILES notation for [2-prop-2-enoyloxy-4-(2,2,2-trifluoroethylamino)butyl] prop-2-enoate?
The canonical SMILES for [2-prop-2-enoyloxy-4-(2,2,2-trifluoroethylamino)butyl] prop-2-enoate is C=CC(=O)OCC(CCNCC(F)(F)F)OC(=O)C=C.
What is the InChIKey of [2-prop-2-enoyloxy-4-(2,2,2-trifluoroethylamino)butyl] prop-2-enoate?
The InChIKey is YREVEVZSWWSMNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO4/c1-3-10(17)19-7-9(20-11(18)4-2)5-6-16-8-12(13,14)15/h3-4,9,16H,1-2,5-8H2.
What are the key properties of [2-prop-2-enoyloxy-4-(2,2,2-trifluoroethylamino)butyl] prop-2-enoate?
[2-prop-2-enoyloxy-4-(2,2,2-trifluoroethylamino)butyl] prop-2-enoate has a molecular weight of 295.26 g/mol, XLogP of 1.36, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-prop-2-enoyloxy-4-(2,2,2-trifluoroethylamino)butyl] prop-2-enoate is sourced from PubChem (CID 146374385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).