4-[1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)butyl]-2,6-bis(trifluoromethyl)morpholine

C15H16F15NO2 — CID 130418394

IUPAC4-[1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)butyl]-2,6-bis(trifluoromethyl)morpholine
SMILESCC(OC(C)C(F)(F)C(F)C(F)(F)F)C(F)(F)C(F)N1CC(C(F)(F)F)OC(C(F)(F)F)C1
InChIInChI=1S/C15H16F15NO2/c1-5(11(18,19)9(16)15(28,29)30)32-6(2)12(20,21)10(17)31-3-7(13(22,23)24)33-8(4-31)14(25,26)27/h5-10H,3-4H2,1-2H3
InChIKeyOYBRBIAOTWQIES-UHFFFAOYSA-N
MW527.27 g/mol
LogP5.44
Rot. Bonds7

About 4-[1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)butyl]-2,6-bis(trifluoromethyl)morpholine

4-[1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)butyl]-2,6-bis(trifluoromethyl)morpholine (PubChem CID 130418394) has the molecular formula C15H16F15NO2 and a molecular weight of 527.27 g/mol. Its IUPAC name is 4-[1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)butyl]-2,6-bis(trifluoromethyl)morpholine.

Molecular Properties

Compound Name4-[1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)butyl]-2,6-bis(trifluoromethyl)morpholine
PubChem CID130418394
Molecular FormulaC15H16F15NO2
Molecular Weight527.27 g/mol
Exact Mass527.09
IUPAC Name4-[1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)butyl]-2,6-bis(trifluoromethyl)morpholine
SMILESCC(OC(C)C(F)(F)C(F)C(F)(F)F)C(F)(F)C(F)N1CC(C(F)(F)F)OC(C(F)(F)F)C1
InChIInChI=1S/C15H16F15NO2/c1-5(11(18,19)9(16)15(28,29)30)32-6(2)12(20,21)10(17)31-3-7(13(22,23)24)33-8(4-31)14(25,26)27/h5-10H,3-4H2,1-2H3
InChIKeyOYBRBIAOTWQIES-UHFFFAOYSA-N
XLogP5.44
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.27
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)butyl]-2,6-bis(trifluoromethyl)morpholine?
The IUPAC name of 4-[1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)butyl]-2,6-bis(trifluoromethyl)morpholine (CID 130418394) is 4-[1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)butyl]-2,6-bis(trifluoromethyl)morpholine.
What is the SMILES notation for 4-[1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)butyl]-2,6-bis(trifluoromethyl)morpholine?
The canonical SMILES for 4-[1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)butyl]-2,6-bis(trifluoromethyl)morpholine is CC(OC(C)C(F)(F)C(F)C(F)(F)F)C(F)(F)C(F)N1CC(C(F)(F)F)OC(C(F)(F)F)C1.
What is the InChIKey of 4-[1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)butyl]-2,6-bis(trifluoromethyl)morpholine?
The InChIKey is OYBRBIAOTWQIES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F15NO2/c1-5(11(18,19)9(16)15(28,29)30)32-6(2)12(20,21)10(17)31-3-7(13(22,23)24)33-8(4-31)14(25,26)27/h5-10H,3-4H2,1-2H3.
What are the key properties of 4-[1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)butyl]-2,6-bis(trifluoromethyl)morpholine?
4-[1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)butyl]-2,6-bis(trifluoromethyl)morpholine has a molecular weight of 527.27 g/mol, XLogP of 5.44, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)butyl]-2,6-bis(trifluoromethyl)morpholine is sourced from PubChem (CID 130418394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).