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

C8H10F5NO3 — CID 91730315

IUPACethyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate
SMILESCCOC(=O)CCNC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H10F5NO3/c1-2-17-5(15)3-4-14-6(16)7(9,10)8(11,12)13/h2-4H2,1H3,(H,14,16)
InChIKeyCKXSZRHWOWOWNM-UHFFFAOYSA-N
MW263.16 g/mol
LogP1.25
Rot. Bonds5

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

ethyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate (PubChem CID 91730315) has the molecular formula C8H10F5NO3 and a molecular weight of 263.16 g/mol. Its IUPAC name is ethyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate.

Molecular Properties

Compound Nameethyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate
PubChem CID91730315
Molecular FormulaC8H10F5NO3
Molecular Weight263.16 g/mol
Exact Mass263.06
IUPAC Nameethyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate
SMILESCCOC(=O)CCNC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H10F5NO3/c1-2-17-5(15)3-4-14-6(16)7(9,10)8(11,12)13/h2-4H2,1H3,(H,14,16)
InChIKeyCKXSZRHWOWOWNM-UHFFFAOYSA-N
XLogP1.25
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.16
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate?
The IUPAC name of ethyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate (CID 91730315) is ethyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate.
What is the SMILES notation for ethyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate?
The canonical SMILES for ethyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate is CCOC(=O)CCNC(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of ethyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate?
The InChIKey is CKXSZRHWOWOWNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F5NO3/c1-2-17-5(15)3-4-14-6(16)7(9,10)8(11,12)13/h2-4H2,1H3,(H,14,16).
What are the key properties of ethyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate?
ethyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate has a molecular weight of 263.16 g/mol, XLogP of 1.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate is sourced from PubChem (CID 91730315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).