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

C13H18F9NO2 — CID 130418389

IUPAC4-[1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)butyl]morpholine
SMILESCC(OC(C)C(F)(F)C(F)C(F)(F)F)C(F)(F)C(F)N1CCOCC1
InChIInChI=1S/C13H18F9NO2/c1-7(11(16,17)9(14)13(20,21)22)25-8(2)12(18,19)10(15)23-3-5-24-6-4-23/h7-10H,3-6H2,1-2H3
InChIKeySQSVYCYNFOCMRD-UHFFFAOYSA-N
MW391.27 g/mol
LogP3.58
Rot. Bonds7

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

4-[1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)butyl]morpholine (PubChem CID 130418389) has the molecular formula C13H18F9NO2 and a molecular weight of 391.27 g/mol. Its IUPAC name is 4-[1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)butyl]morpholine.

Molecular Properties

Compound Name4-[1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)butyl]morpholine
PubChem CID130418389
Molecular FormulaC13H18F9NO2
Molecular Weight391.27 g/mol
Exact Mass391.12
IUPAC Name4-[1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)butyl]morpholine
SMILESCC(OC(C)C(F)(F)C(F)C(F)(F)F)C(F)(F)C(F)N1CCOCC1
InChIInChI=1S/C13H18F9NO2/c1-7(11(16,17)9(14)13(20,21)22)25-8(2)12(18,19)10(15)23-3-5-24-6-4-23/h7-10H,3-6H2,1-2H3
InChIKeySQSVYCYNFOCMRD-UHFFFAOYSA-N
XLogP3.58
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.27
LogP ≤ 53.58
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]morpholine?
The IUPAC name of 4-[1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)butyl]morpholine (CID 130418389) is 4-[1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)butyl]morpholine.
What is the SMILES notation for 4-[1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)butyl]morpholine?
The canonical SMILES for 4-[1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)butyl]morpholine is CC(OC(C)C(F)(F)C(F)C(F)(F)F)C(F)(F)C(F)N1CCOCC1.
What is the InChIKey of 4-[1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)butyl]morpholine?
The InChIKey is SQSVYCYNFOCMRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F9NO2/c1-7(11(16,17)9(14)13(20,21)22)25-8(2)12(18,19)10(15)23-3-5-24-6-4-23/h7-10H,3-6H2,1-2H3.
What are the key properties of 4-[1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)butyl]morpholine?
4-[1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)butyl]morpholine has a molecular weight of 391.27 g/mol, XLogP of 3.58, 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]morpholine is sourced from PubChem (CID 130418389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).