2,2,2-trifluoro-N-[(E)-11-oxooctadec-9-enyl]acetamide

C20H34F3NO2 — CID 24801594

IUPAC2,2,2-trifluoro-N-[(E)-11-oxooctadec-9-enyl]acetamide
SMILESCCCCCCCC(=O)/C=C/CCCCCCCCNC(=O)C(F)(F)F
InChIInChI=1S/C20H34F3NO2/c1-2-3-4-9-12-15-18(25)16-13-10-7-5-6-8-11-14-17-24-19(26)20(21,22)23/h13,16H,2-12,14-15,17H2,1H3,(H,24,26)/b16-13+
InChIKeyXKDAUQTZPNPENX-DTQAZKPQSA-N
MW377.49 g/mol
LogP5.88
Rot. Bonds16

About 2,2,2-trifluoro-N-[(E)-11-oxooctadec-9-enyl]acetamide

2,2,2-trifluoro-N-[(E)-11-oxooctadec-9-enyl]acetamide (PubChem CID 24801594) has the molecular formula C20H34F3NO2 and a molecular weight of 377.49 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[(E)-11-oxooctadec-9-enyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[(E)-11-oxooctadec-9-enyl]acetamide
PubChem CID24801594
Molecular FormulaC20H34F3NO2
Molecular Weight377.49 g/mol
Exact Mass377.25
IUPAC Name2,2,2-trifluoro-N-[(E)-11-oxooctadec-9-enyl]acetamide
SMILESCCCCCCCC(=O)/C=C/CCCCCCCCNC(=O)C(F)(F)F
InChIInChI=1S/C20H34F3NO2/c1-2-3-4-9-12-15-18(25)16-13-10-7-5-6-8-11-14-17-24-19(26)20(21,22)23/h13,16H,2-12,14-15,17H2,1H3,(H,24,26)/b16-13+
InChIKeyXKDAUQTZPNPENX-DTQAZKPQSA-N
XLogP5.88
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.49
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

2,2,2-trifluoro-N-[(E)-8-oxooctadec-9-enyl]acetamide
CID 24800898
(E)-henicos-9-en-11-one
CID 6366356
2,2,2-trifluoro-N-icosylacetamide
CID 91692791
(Z)-hexadec-9-en-8-one
CID 134907163
N-dodecyl-2-(18F)fluoro-2,2-difluoroacetamide
CID 177484696
henicos-9-en-11-one
CID 3023243
(E)-icos-11-en-10-one
CID 101359358
(E)-N-(2-chloroethyl)-8-oxooctadec-9-enamide
CID 53317468
(Z)-N-tetradecyldocos-13-enamide
CID 142707286
N-tetradecyloctadec-9-enamide
CID 90860718
(E)-N-[6-[[(E)-octadec-9-enoyl]amino]hexyl]octadec-9-enamide
CID 6296113
N-docos-13-enylhexadecanamide
CID 54193549

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[(E)-11-oxooctadec-9-enyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[(E)-11-oxooctadec-9-enyl]acetamide (CID 24801594) is 2,2,2-trifluoro-N-[(E)-11-oxooctadec-9-enyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[(E)-11-oxooctadec-9-enyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[(E)-11-oxooctadec-9-enyl]acetamide is CCCCCCCC(=O)/C=C/CCCCCCCCNC(=O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-[(E)-11-oxooctadec-9-enyl]acetamide?
The InChIKey is XKDAUQTZPNPENX-DTQAZKPQSA-N. The full InChI is InChI=1S/C20H34F3NO2/c1-2-3-4-9-12-15-18(25)16-13-10-7-5-6-8-11-14-17-24-19(26)20(21,22)23/h13,16H,2-12,14-15,17H2,1H3,(H,24,26)/b16-13+.
What are the key properties of 2,2,2-trifluoro-N-[(E)-11-oxooctadec-9-enyl]acetamide?
2,2,2-trifluoro-N-[(E)-11-oxooctadec-9-enyl]acetamide has a molecular weight of 377.49 g/mol, XLogP of 5.88, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[(E)-11-oxooctadec-9-enyl]acetamide is sourced from PubChem (CID 24801594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).