ethyl 7-[(4-acetyloxy-9,9,9-trifluorononyl)-cyanoamino]heptanoate

C21H35F3N2O4 — CID 86734151

IUPACethyl 7-[(4-acetyloxy-9,9,9-trifluorononyl)-cyanoamino]heptanoate
SMILESCCOC(=O)CCCCCCN(C#N)CCCC(CCCCC(F)(F)F)OC(C)=O
InChIInChI=1S/C21H35F3N2O4/c1-3-29-20(28)13-6-4-5-9-15-26(17-25)16-10-12-19(30-18(2)27)11-7-8-14-21(22,23)24/h19H,3-16H2,1-2H3
InChIKeyOJIHKPBLEVXJGK-UHFFFAOYSA-N
MW436.52 g/mol
LogP5.12
Rot. Bonds17

About ethyl 7-[(4-acetyloxy-9,9,9-trifluorononyl)-cyanoamino]heptanoate

ethyl 7-[(4-acetyloxy-9,9,9-trifluorononyl)-cyanoamino]heptanoate (PubChem CID 86734151) has the molecular formula C21H35F3N2O4 and a molecular weight of 436.52 g/mol. Its IUPAC name is ethyl 7-[(4-acetyloxy-9,9,9-trifluorononyl)-cyanoamino]heptanoate.

Molecular Properties

Compound Nameethyl 7-[(4-acetyloxy-9,9,9-trifluorononyl)-cyanoamino]heptanoate
PubChem CID86734151
Molecular FormulaC21H35F3N2O4
Molecular Weight436.52 g/mol
Exact Mass436.25
IUPAC Nameethyl 7-[(4-acetyloxy-9,9,9-trifluorononyl)-cyanoamino]heptanoate
SMILESCCOC(=O)CCCCCCN(C#N)CCCC(CCCCC(F)(F)F)OC(C)=O
InChIInChI=1S/C21H35F3N2O4/c1-3-29-20(28)13-6-4-5-9-15-26(17-25)16-10-12-19(30-18(2)27)11-7-8-14-21(22,23)24/h19H,3-16H2,1-2H3
InChIKeyOJIHKPBLEVXJGK-UHFFFAOYSA-N
XLogP5.12
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.52
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-[(4-acetyloxy-9,9,9-trifluorononyl)-cyanoamino]heptanoate?
The IUPAC name of ethyl 7-[(4-acetyloxy-9,9,9-trifluorononyl)-cyanoamino]heptanoate (CID 86734151) is ethyl 7-[(4-acetyloxy-9,9,9-trifluorononyl)-cyanoamino]heptanoate.
What is the SMILES notation for ethyl 7-[(4-acetyloxy-9,9,9-trifluorononyl)-cyanoamino]heptanoate?
The canonical SMILES for ethyl 7-[(4-acetyloxy-9,9,9-trifluorononyl)-cyanoamino]heptanoate is CCOC(=O)CCCCCCN(C#N)CCCC(CCCCC(F)(F)F)OC(C)=O.
What is the InChIKey of ethyl 7-[(4-acetyloxy-9,9,9-trifluorononyl)-cyanoamino]heptanoate?
The InChIKey is OJIHKPBLEVXJGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35F3N2O4/c1-3-29-20(28)13-6-4-5-9-15-26(17-25)16-10-12-19(30-18(2)27)11-7-8-14-21(22,23)24/h19H,3-16H2,1-2H3.
What are the key properties of ethyl 7-[(4-acetyloxy-9,9,9-trifluorononyl)-cyanoamino]heptanoate?
ethyl 7-[(4-acetyloxy-9,9,9-trifluorononyl)-cyanoamino]heptanoate has a molecular weight of 436.52 g/mol, XLogP of 5.12, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[(4-acetyloxy-9,9,9-trifluorononyl)-cyanoamino]heptanoate is sourced from PubChem (CID 86734151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).