propyl 3-[3-(2,2,3,3,3-pentafluoropropanoylamino)propanoylamino]propanoate

C12H17F5N2O4 — CID 91714248

IUPACpropyl 3-[3-(2,2,3,3,3-pentafluoropropanoylamino)propanoylamino]propanoate
SMILESCCCOC(=O)CCNC(=O)CCNC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H17F5N2O4/c1-2-7-23-9(21)4-6-18-8(20)3-5-19-10(22)11(13,14)12(15,16)17/h2-7H2,1H3,(H,18,20)(H,19,22)
InChIKeyILNREXMACZJRAF-UHFFFAOYSA-N
MW348.27 g/mol
LogP1.15
Rot. Bonds9

About propyl 3-[3-(2,2,3,3,3-pentafluoropropanoylamino)propanoylamino]propanoate

propyl 3-[3-(2,2,3,3,3-pentafluoropropanoylamino)propanoylamino]propanoate (PubChem CID 91714248) has the molecular formula C12H17F5N2O4 and a molecular weight of 348.27 g/mol. Its IUPAC name is propyl 3-[3-(2,2,3,3,3-pentafluoropropanoylamino)propanoylamino]propanoate.

Molecular Properties

Compound Namepropyl 3-[3-(2,2,3,3,3-pentafluoropropanoylamino)propanoylamino]propanoate
PubChem CID91714248
Molecular FormulaC12H17F5N2O4
Molecular Weight348.27 g/mol
Exact Mass348.11
IUPAC Namepropyl 3-[3-(2,2,3,3,3-pentafluoropropanoylamino)propanoylamino]propanoate
SMILESCCCOC(=O)CCNC(=O)CCNC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H17F5N2O4/c1-2-7-23-9(21)4-6-18-8(20)3-5-19-10(22)11(13,14)12(15,16)17/h2-7H2,1H3,(H,18,20)(H,19,22)
InChIKeyILNREXMACZJRAF-UHFFFAOYSA-N
XLogP1.15
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.27
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 propyl 3-[3-(2,2,3,3,3-pentafluoropropanoylamino)propanoylamino]propanoate?
The IUPAC name of propyl 3-[3-(2,2,3,3,3-pentafluoropropanoylamino)propanoylamino]propanoate (CID 91714248) is propyl 3-[3-(2,2,3,3,3-pentafluoropropanoylamino)propanoylamino]propanoate.
What is the SMILES notation for propyl 3-[3-(2,2,3,3,3-pentafluoropropanoylamino)propanoylamino]propanoate?
The canonical SMILES for propyl 3-[3-(2,2,3,3,3-pentafluoropropanoylamino)propanoylamino]propanoate is CCCOC(=O)CCNC(=O)CCNC(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of propyl 3-[3-(2,2,3,3,3-pentafluoropropanoylamino)propanoylamino]propanoate?
The InChIKey is ILNREXMACZJRAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F5N2O4/c1-2-7-23-9(21)4-6-18-8(20)3-5-19-10(22)11(13,14)12(15,16)17/h2-7H2,1H3,(H,18,20)(H,19,22).
What are the key properties of propyl 3-[3-(2,2,3,3,3-pentafluoropropanoylamino)propanoylamino]propanoate?
propyl 3-[3-(2,2,3,3,3-pentafluoropropanoylamino)propanoylamino]propanoate has a molecular weight of 348.27 g/mol, XLogP of 1.15, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-[3-(2,2,3,3,3-pentafluoropropanoylamino)propanoylamino]propanoate is sourced from PubChem (CID 91714248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).