pentadecyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate

C21H36F5NO3 — CID 91735380

IUPACpentadecyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate
SMILESCCCCCCCCCCCCCCCOC(=O)CCNC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C21H36F5NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-30-18(28)15-16-27-19(29)20(22,23)21(24,25)26/h2-17H2,1H3,(H,27,29)
InChIKeyNCUDISXZNIRXST-UHFFFAOYSA-N
MW445.51 g/mol
LogP6.32
Rot. Bonds18

About pentadecyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate

pentadecyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate (PubChem CID 91735380) has the molecular formula C21H36F5NO3 and a molecular weight of 445.51 g/mol. Its IUPAC name is pentadecyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate.

Molecular Properties

Compound Namepentadecyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate
PubChem CID91735380
Molecular FormulaC21H36F5NO3
Molecular Weight445.51 g/mol
Exact Mass445.26
IUPAC Namepentadecyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate
SMILESCCCCCCCCCCCCCCCOC(=O)CCNC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C21H36F5NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-30-18(28)15-16-27-19(29)20(22,23)21(24,25)26/h2-17H2,1H3,(H,27,29)
InChIKeyNCUDISXZNIRXST-UHFFFAOYSA-N
XLogP6.32
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.51
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

beta-Alanine, n-pentafluoropropionyl-, hexyl ester
CID 91735319
beta-Alanine, n-pentafluoropropionyl-, heptyl ester
CID 91735320
beta-Alanine, n-pentafluoropropionyl-, nonyl ester
CID 91735325
beta-Alanine, n-pentafluoropropionyl-, decyl ester
CID 91735326
beta-Alanine, n-pentafluoropropionyl-, undecyl ester
CID 91735327
beta-Alanine, n-pentafluoropropionyl-, dodecyl ester
CID 91735328
beta-Alanine, n-pentafluoropropionyl-, tetradecyl ester
CID 91735379
beta-Alanine, n-pentafluoropropionyl-, hexadecyl ester
CID 91735381
beta-Alanine, n-pentafluoropropionyl-, heptadecyl ester
CID 91735382
beta-Alanine, n-pentafluoropropionyl-, octadecyl ester
CID 91735383
beta-Alanine, n-heptafluorobutyryl-, hexyl ester
CID 91739902
beta-Alanine, n-heptafluorobutyryl-, heptyl ester
CID 91739905

Frequently Asked Questions

What is the IUPAC name of pentadecyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate?
The IUPAC name of pentadecyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate (CID 91735380) is pentadecyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate.
What is the SMILES notation for pentadecyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate?
The canonical SMILES for pentadecyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate is CCCCCCCCCCCCCCCOC(=O)CCNC(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of pentadecyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate?
The InChIKey is NCUDISXZNIRXST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36F5NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-30-18(28)15-16-27-19(29)20(22,23)21(24,25)26/h2-17H2,1H3,(H,27,29).
What are the key properties of pentadecyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate?
pentadecyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate has a molecular weight of 445.51 g/mol, XLogP of 6.32, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentadecyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate is sourced from PubChem (CID 91735380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).