(4,4,5,5,6,6,7,7,7-nonafluoro-1-morpholin-4-ylheptan-2-yl) acetate

C13H16F9NO3 — CID 86612010

IUPAC(4,4,5,5,6,6,7,7,7-nonafluoro-1-morpholin-4-ylheptan-2-yl) acetate
SMILESCC(=O)OC(CN1CCOCC1)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H16F9NO3/c1-8(24)26-9(7-23-2-4-25-5-3-23)6-10(14,15)11(16,17)12(18,19)13(20,21)22/h9H,2-7H2,1H3
InChIKeyOHGWOZLSSJYXRK-UHFFFAOYSA-N
MW405.26 g/mol
LogP3.11
Rot. Bonds7

About (4,4,5,5,6,6,7,7,7-nonafluoro-1-morpholin-4-ylheptan-2-yl) acetate

(4,4,5,5,6,6,7,7,7-nonafluoro-1-morpholin-4-ylheptan-2-yl) acetate (PubChem CID 86612010) has the molecular formula C13H16F9NO3 and a molecular weight of 405.26 g/mol. Its IUPAC name is (4,4,5,5,6,6,7,7,7-nonafluoro-1-morpholin-4-ylheptan-2-yl) acetate.

Molecular Properties

Compound Name(4,4,5,5,6,6,7,7,7-nonafluoro-1-morpholin-4-ylheptan-2-yl) acetate
PubChem CID86612010
Molecular FormulaC13H16F9NO3
Molecular Weight405.26 g/mol
Exact Mass405.10
IUPAC Name(4,4,5,5,6,6,7,7,7-nonafluoro-1-morpholin-4-ylheptan-2-yl) acetate
SMILESCC(=O)OC(CN1CCOCC1)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H16F9NO3/c1-8(24)26-9(7-23-2-4-25-5-3-23)6-10(14,15)11(16,17)12(18,19)13(20,21)22/h9H,2-7H2,1H3
InChIKeyOHGWOZLSSJYXRK-UHFFFAOYSA-N
XLogP3.11
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.26
LogP ≤ 53.11
H-Bond Donors ≤ 50
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 (4,4,5,5,6,6,7,7,7-nonafluoro-1-morpholin-4-ylheptan-2-yl) acetate?
The IUPAC name of (4,4,5,5,6,6,7,7,7-nonafluoro-1-morpholin-4-ylheptan-2-yl) acetate (CID 86612010) is (4,4,5,5,6,6,7,7,7-nonafluoro-1-morpholin-4-ylheptan-2-yl) acetate.
What is the SMILES notation for (4,4,5,5,6,6,7,7,7-nonafluoro-1-morpholin-4-ylheptan-2-yl) acetate?
The canonical SMILES for (4,4,5,5,6,6,7,7,7-nonafluoro-1-morpholin-4-ylheptan-2-yl) acetate is CC(=O)OC(CN1CCOCC1)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (4,4,5,5,6,6,7,7,7-nonafluoro-1-morpholin-4-ylheptan-2-yl) acetate?
The InChIKey is OHGWOZLSSJYXRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F9NO3/c1-8(24)26-9(7-23-2-4-25-5-3-23)6-10(14,15)11(16,17)12(18,19)13(20,21)22/h9H,2-7H2,1H3.
What are the key properties of (4,4,5,5,6,6,7,7,7-nonafluoro-1-morpholin-4-ylheptan-2-yl) acetate?
(4,4,5,5,6,6,7,7,7-nonafluoro-1-morpholin-4-ylheptan-2-yl) acetate has a molecular weight of 405.26 g/mol, XLogP of 3.11, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4,5,5,6,6,7,7,7-nonafluoro-1-morpholin-4-ylheptan-2-yl) acetate is sourced from PubChem (CID 86612010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).