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

C20H36F3NO3 — CID 21445003

IUPAChexadecyl 2-[(2,2,2-trifluoroacetyl)amino]acetate
SMILESCCCCCCCCCCCCCCCCOC(=O)CNC(=O)C(F)(F)F
InChIInChI=1S/C20H36F3NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-27-18(25)17-24-19(26)20(21,22)23/h2-17H2,1H3,(H,24,26)
InChIKeyAHQHOPAYZDUMJQ-UHFFFAOYSA-N
MW395.51 g/mol
LogP5.69
Rot. Bonds17

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

hexadecyl 2-[(2,2,2-trifluoroacetyl)amino]acetate (PubChem CID 21445003) has the molecular formula C20H36F3NO3 and a molecular weight of 395.51 g/mol. Its IUPAC name is hexadecyl 2-[(2,2,2-trifluoroacetyl)amino]acetate.

Molecular Properties

Compound Namehexadecyl 2-[(2,2,2-trifluoroacetyl)amino]acetate
PubChem CID21445003
Molecular FormulaC20H36F3NO3
Molecular Weight395.51 g/mol
Exact Mass395.26
IUPAC Namehexadecyl 2-[(2,2,2-trifluoroacetyl)amino]acetate
SMILESCCCCCCCCCCCCCCCCOC(=O)CNC(=O)C(F)(F)F
InChIInChI=1S/C20H36F3NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-27-18(25)17-24-19(26)20(21,22)23/h2-17H2,1H3,(H,24,26)
InChIKeyAHQHOPAYZDUMJQ-UHFFFAOYSA-N
XLogP5.69
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.51
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze hexadecyl 2-[(2,2,2-trifluoroacetyl)amino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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 hexadecyl 2-[(2,2,2-trifluoroacetyl)amino]acetate?
The IUPAC name of hexadecyl 2-[(2,2,2-trifluoroacetyl)amino]acetate (CID 21445003) is hexadecyl 2-[(2,2,2-trifluoroacetyl)amino]acetate.
What is the SMILES notation for hexadecyl 2-[(2,2,2-trifluoroacetyl)amino]acetate?
The canonical SMILES for hexadecyl 2-[(2,2,2-trifluoroacetyl)amino]acetate is CCCCCCCCCCCCCCCCOC(=O)CNC(=O)C(F)(F)F.
What is the InChIKey of hexadecyl 2-[(2,2,2-trifluoroacetyl)amino]acetate?
The InChIKey is AHQHOPAYZDUMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36F3NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-27-18(25)17-24-19(26)20(21,22)23/h2-17H2,1H3,(H,24,26).
What are the key properties of hexadecyl 2-[(2,2,2-trifluoroacetyl)amino]acetate?
hexadecyl 2-[(2,2,2-trifluoroacetyl)amino]acetate has a molecular weight of 395.51 g/mol, XLogP of 5.69, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 2-[(2,2,2-trifluoroacetyl)amino]acetate is sourced from PubChem (CID 21445003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).