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

C21H38F3NO3 — CID 91725903

IUPACheptadecyl 2-[(2,2,2-trifluoroacetyl)amino]acetate
SMILESCCCCCCCCCCCCCCCCCOC(=O)CNC(=O)C(F)(F)F
InChIInChI=1S/C21H38F3NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28-19(26)18-25-20(27)21(22,23)24/h2-18H2,1H3,(H,25,27)
InChIKeyKWWVPKGLBYHUJL-UHFFFAOYSA-N
MW409.53 g/mol
LogP6.08
Rot. Bonds18

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

heptadecyl 2-[(2,2,2-trifluoroacetyl)amino]acetate (PubChem CID 91725903) has the molecular formula C21H38F3NO3 and a molecular weight of 409.53 g/mol. Its IUPAC name is heptadecyl 2-[(2,2,2-trifluoroacetyl)amino]acetate.

Molecular Properties

Compound Nameheptadecyl 2-[(2,2,2-trifluoroacetyl)amino]acetate
PubChem CID91725903
Molecular FormulaC21H38F3NO3
Molecular Weight409.53 g/mol
Exact Mass409.28
IUPAC Nameheptadecyl 2-[(2,2,2-trifluoroacetyl)amino]acetate
SMILESCCCCCCCCCCCCCCCCCOC(=O)CNC(=O)C(F)(F)F
InChIInChI=1S/C21H38F3NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28-19(26)18-25-20(27)21(22,23)24/h2-18H2,1H3,(H,25,27)
InChIKeyKWWVPKGLBYHUJL-UHFFFAOYSA-N
XLogP6.08
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.53
LogP ≤ 56.08
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 heptadecyl 2-[(2,2,2-trifluoroacetyl)amino]acetate?
The IUPAC name of heptadecyl 2-[(2,2,2-trifluoroacetyl)amino]acetate (CID 91725903) is heptadecyl 2-[(2,2,2-trifluoroacetyl)amino]acetate.
What is the SMILES notation for heptadecyl 2-[(2,2,2-trifluoroacetyl)amino]acetate?
The canonical SMILES for heptadecyl 2-[(2,2,2-trifluoroacetyl)amino]acetate is CCCCCCCCCCCCCCCCCOC(=O)CNC(=O)C(F)(F)F.
What is the InChIKey of heptadecyl 2-[(2,2,2-trifluoroacetyl)amino]acetate?
The InChIKey is KWWVPKGLBYHUJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38F3NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28-19(26)18-25-20(27)21(22,23)24/h2-18H2,1H3,(H,25,27).
What are the key properties of heptadecyl 2-[(2,2,2-trifluoroacetyl)amino]acetate?
heptadecyl 2-[(2,2,2-trifluoroacetyl)amino]acetate has a molecular weight of 409.53 g/mol, XLogP of 6.08, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecyl 2-[(2,2,2-trifluoroacetyl)amino]acetate is sourced from PubChem (CID 91725903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).