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

C13H13F12NO3 — CID 58855399

IUPAC(4,4,5,5,6,6,7,7,7-nonafluoro-1-morpholin-4-ylheptan-2-yl) 2,2,2-trifluoroacetate
SMILESO=C(OC(CN1CCOCC1)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H13F12NO3/c14-9(15,11(19,20)12(21,22)13(23,24)25)5-7(29-8(27)10(16,17)18)6-26-1-3-28-4-2-26/h7H,1-6H2
InChIKeyOOWGNTSNUXUJDW-UHFFFAOYSA-N
MW459.23 g/mol
LogP3.65
Rot. Bonds7

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

(4,4,5,5,6,6,7,7,7-nonafluoro-1-morpholin-4-ylheptan-2-yl) 2,2,2-trifluoroacetate (PubChem CID 58855399) has the molecular formula C13H13F12NO3 and a molecular weight of 459.23 g/mol. Its IUPAC name is (4,4,5,5,6,6,7,7,7-nonafluoro-1-morpholin-4-ylheptan-2-yl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(4,4,5,5,6,6,7,7,7-nonafluoro-1-morpholin-4-ylheptan-2-yl) 2,2,2-trifluoroacetate
PubChem CID58855399
Molecular FormulaC13H13F12NO3
Molecular Weight459.23 g/mol
Exact Mass459.07
IUPAC Name(4,4,5,5,6,6,7,7,7-nonafluoro-1-morpholin-4-ylheptan-2-yl) 2,2,2-trifluoroacetate
SMILESO=C(OC(CN1CCOCC1)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H13F12NO3/c14-9(15,11(19,20)12(21,22)13(23,24)25)5-7(29-8(27)10(16,17)18)6-26-1-3-28-4-2-26/h7H,1-6H2
InChIKeyOOWGNTSNUXUJDW-UHFFFAOYSA-N
XLogP3.65
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.23
LogP ≤ 53.65
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) 2,2,2-trifluoroacetate?
The IUPAC name of (4,4,5,5,6,6,7,7,7-nonafluoro-1-morpholin-4-ylheptan-2-yl) 2,2,2-trifluoroacetate (CID 58855399) is (4,4,5,5,6,6,7,7,7-nonafluoro-1-morpholin-4-ylheptan-2-yl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (4,4,5,5,6,6,7,7,7-nonafluoro-1-morpholin-4-ylheptan-2-yl) 2,2,2-trifluoroacetate?
The canonical SMILES for (4,4,5,5,6,6,7,7,7-nonafluoro-1-morpholin-4-ylheptan-2-yl) 2,2,2-trifluoroacetate is O=C(OC(CN1CCOCC1)CC(F)(F)C(F)(F)C(F)(F)C(F)(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) 2,2,2-trifluoroacetate?
The InChIKey is OOWGNTSNUXUJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F12NO3/c14-9(15,11(19,20)12(21,22)13(23,24)25)5-7(29-8(27)10(16,17)18)6-26-1-3-28-4-2-26/h7H,1-6H2.
What are the key properties of (4,4,5,5,6,6,7,7,7-nonafluoro-1-morpholin-4-ylheptan-2-yl) 2,2,2-trifluoroacetate?
(4,4,5,5,6,6,7,7,7-nonafluoro-1-morpholin-4-ylheptan-2-yl) 2,2,2-trifluoroacetate has a molecular weight of 459.23 g/mol, XLogP of 3.65, 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) 2,2,2-trifluoroacetate is sourced from PubChem (CID 58855399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).