octadecyl 2-[(2,2,2-trifluoroacetyl)amino]acetate

C22H40F3NO3 — CID 91725904

IUPACoctadecyl 2-[(2,2,2-trifluoroacetyl)amino]acetate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CNC(=O)C(F)(F)F
InChIInChI=1S/C22H40F3NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29-20(27)19-26-21(28)22(23,24)25/h2-19H2,1H3,(H,26,28)
InChIKeyCDBHNQMXMBYVAN-UHFFFAOYSA-N
MW423.56 g/mol
LogP6.47
Rot. Bonds19

About octadecyl 2-[(2,2,2-trifluoroacetyl)amino]acetate

octadecyl 2-[(2,2,2-trifluoroacetyl)amino]acetate (PubChem CID 91725904) has the molecular formula C22H40F3NO3 and a molecular weight of 423.56 g/mol. Its IUPAC name is octadecyl 2-[(2,2,2-trifluoroacetyl)amino]acetate.

Molecular Properties

Compound Nameoctadecyl 2-[(2,2,2-trifluoroacetyl)amino]acetate
PubChem CID91725904
Molecular FormulaC22H40F3NO3
Molecular Weight423.56 g/mol
Exact Mass423.30
IUPAC Nameoctadecyl 2-[(2,2,2-trifluoroacetyl)amino]acetate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CNC(=O)C(F)(F)F
InChIInChI=1S/C22H40F3NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29-20(27)19-26-21(28)22(23,24)25/h2-19H2,1H3,(H,26,28)
InChIKeyCDBHNQMXMBYVAN-UHFFFAOYSA-N
XLogP6.47
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.56
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Sarcosine, n-pentafluoropropionyl-, tetradecyl ester
CID 91730565
Sarcosine, n-pentafluoropropionyl-, dodecyl ester
CID 91730566
Sarcosine, n-pentafluoropropionyl-, pentadecyl ester
CID 91730567
Sarcosine, n-pentafluoropropionyl-, hexadecyl ester
CID 91730571
Sarcosine, n-pentafluoropropionyl-, heptadecyl ester
CID 91730572
Sarcosine, n-pentafluoropropionyl-, octadecyl ester
CID 91730573
l-Valine, n-pentafluoropropionyl-, undecyl ester
CID 91735367
l-Valine, n-pentafluoropropionyl-, dodecyl ester
CID 91735368
l-Valine, n-pentafluoropropionyl-, tetradecyl ester
CID 91735369
l-Valine, n-pentafluoropropionyl-, pentadecyl ester
CID 91735370
l-Valine, n-pentafluoropropionyl-, hexadecyl ester
CID 91735371
l-Valine, n-pentafluoropropionyl-, heptadecyl ester
CID 91735373

Frequently Asked Questions

What is the IUPAC name of octadecyl 2-[(2,2,2-trifluoroacetyl)amino]acetate?
The IUPAC name of octadecyl 2-[(2,2,2-trifluoroacetyl)amino]acetate (CID 91725904) is octadecyl 2-[(2,2,2-trifluoroacetyl)amino]acetate.
What is the SMILES notation for octadecyl 2-[(2,2,2-trifluoroacetyl)amino]acetate?
The canonical SMILES for octadecyl 2-[(2,2,2-trifluoroacetyl)amino]acetate is CCCCCCCCCCCCCCCCCCOC(=O)CNC(=O)C(F)(F)F.
What is the InChIKey of octadecyl 2-[(2,2,2-trifluoroacetyl)amino]acetate?
The InChIKey is CDBHNQMXMBYVAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40F3NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29-20(27)19-26-21(28)22(23,24)25/h2-19H2,1H3,(H,26,28).
What are the key properties of octadecyl 2-[(2,2,2-trifluoroacetyl)amino]acetate?
octadecyl 2-[(2,2,2-trifluoroacetyl)amino]acetate has a molecular weight of 423.56 g/mol, XLogP of 6.47, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl 2-[(2,2,2-trifluoroacetyl)amino]acetate is sourced from PubChem (CID 91725904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).