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

C20H34F5NO3 — CID 91735379

IUPACtetradecyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate
SMILESCCCCCCCCCCCCCCOC(=O)CCNC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C20H34F5NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-29-17(27)14-15-26-18(28)19(21,22)20(23,24)25/h2-16H2,1H3,(H,26,28)
InChIKeyFJGQICFQMHGYNW-UHFFFAOYSA-N
MW431.49 g/mol
LogP5.93
Rot. Bonds17

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

tetradecyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate (PubChem CID 91735379) has the molecular formula C20H34F5NO3 and a molecular weight of 431.49 g/mol. Its IUPAC name is tetradecyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate.

Molecular Properties

Compound Nametetradecyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate
PubChem CID91735379
Molecular FormulaC20H34F5NO3
Molecular Weight431.49 g/mol
Exact Mass431.25
IUPAC Nametetradecyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate
SMILESCCCCCCCCCCCCCCOC(=O)CCNC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C20H34F5NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-29-17(27)14-15-26-18(28)19(21,22)20(23,24)25/h2-16H2,1H3,(H,26,28)
InChIKeyFJGQICFQMHGYNW-UHFFFAOYSA-N
XLogP5.93
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.49
LogP ≤ 55.93
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-, pentadecyl ester
CID 91735380
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 tetradecyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate?
The IUPAC name of tetradecyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate (CID 91735379) is tetradecyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate.
What is the SMILES notation for tetradecyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate?
The canonical SMILES for tetradecyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate is CCCCCCCCCCCCCCOC(=O)CCNC(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of tetradecyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate?
The InChIKey is FJGQICFQMHGYNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34F5NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-29-17(27)14-15-26-18(28)19(21,22)20(23,24)25/h2-16H2,1H3,(H,26,28).
What are the key properties of tetradecyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate?
tetradecyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate has a molecular weight of 431.49 g/mol, XLogP of 5.93, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate is sourced from PubChem (CID 91735379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).