propyl 2,5-bis(2,2,3,3,4,4,4-heptafluorobutanoylamino)pentanoate

C16H16F14N2O4 — CID 622251

IUPACpropyl 2,5-bis(2,2,3,3,4,4,4-heptafluorobutanoylamino)pentanoate
SMILESCCCOC(=O)C(CCCNC(=O)C(F)(F)C(F)(F)C(F)(F)F)NC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H16F14N2O4/c1-2-6-36-8(33)7(32-10(35)12(19,20)14(23,24)16(28,29)30)4-3-5-31-9(34)11(17,18)13(21,22)15(25,26)27/h7H,2-6H2,1H3,(H,31,34)(H,32,35)
InChIKeyAVAJJGMBVQZYTJ-UHFFFAOYSA-N
MW566.29 g/mol
LogP3.99
Rot. Bonds12

About propyl 2,5-bis(2,2,3,3,4,4,4-heptafluorobutanoylamino)pentanoate

propyl 2,5-bis(2,2,3,3,4,4,4-heptafluorobutanoylamino)pentanoate (PubChem CID 622251) has the molecular formula C16H16F14N2O4 and a molecular weight of 566.29 g/mol. Its IUPAC name is propyl 2,5-bis(2,2,3,3,4,4,4-heptafluorobutanoylamino)pentanoate.

Molecular Properties

Compound Namepropyl 2,5-bis(2,2,3,3,4,4,4-heptafluorobutanoylamino)pentanoate
PubChem CID622251
Molecular FormulaC16H16F14N2O4
Molecular Weight566.29 g/mol
Exact Mass566.09
IUPAC Namepropyl 2,5-bis(2,2,3,3,4,4,4-heptafluorobutanoylamino)pentanoate
SMILESCCCOC(=O)C(CCCNC(=O)C(F)(F)C(F)(F)C(F)(F)F)NC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H16F14N2O4/c1-2-6-36-8(33)7(32-10(35)12(19,20)14(23,24)16(28,29)30)4-3-5-31-9(34)11(17,18)13(21,22)15(25,26)27/h7H,2-6H2,1H3,(H,31,34)(H,32,35)
InChIKeyAVAJJGMBVQZYTJ-UHFFFAOYSA-N
XLogP3.99
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.29
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propyl 2,5-bis(2,2,3,3,4,4,4-heptafluorobutanoylamino)pentanoate?
The IUPAC name of propyl 2,5-bis(2,2,3,3,4,4,4-heptafluorobutanoylamino)pentanoate (CID 622251) is propyl 2,5-bis(2,2,3,3,4,4,4-heptafluorobutanoylamino)pentanoate.
What is the SMILES notation for propyl 2,5-bis(2,2,3,3,4,4,4-heptafluorobutanoylamino)pentanoate?
The canonical SMILES for propyl 2,5-bis(2,2,3,3,4,4,4-heptafluorobutanoylamino)pentanoate is CCCOC(=O)C(CCCNC(=O)C(F)(F)C(F)(F)C(F)(F)F)NC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of propyl 2,5-bis(2,2,3,3,4,4,4-heptafluorobutanoylamino)pentanoate?
The InChIKey is AVAJJGMBVQZYTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F14N2O4/c1-2-6-36-8(33)7(32-10(35)12(19,20)14(23,24)16(28,29)30)4-3-5-31-9(34)11(17,18)13(21,22)15(25,26)27/h7H,2-6H2,1H3,(H,31,34)(H,32,35).
What are the key properties of propyl 2,5-bis(2,2,3,3,4,4,4-heptafluorobutanoylamino)pentanoate?
propyl 2,5-bis(2,2,3,3,4,4,4-heptafluorobutanoylamino)pentanoate has a molecular weight of 566.29 g/mol, XLogP of 3.99, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2,5-bis(2,2,3,3,4,4,4-heptafluorobutanoylamino)pentanoate is sourced from PubChem (CID 622251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).