[4,4,5,5,7,7,7-heptafluoro-1-(2-morpholin-4-ylethoxy)heptan-2-yl] 2,2,2-trifluoroacetate

C15H19F10NO4 — CID 58855450

IUPAC[4,4,5,5,7,7,7-heptafluoro-1-(2-morpholin-4-ylethoxy)heptan-2-yl] 2,2,2-trifluoroacetate
SMILESO=C(OC(COCCN1CCOCC1)CC(F)(F)C(F)(F)CC(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H19F10NO4/c16-12(17,13(18,19)9-14(20,21)22)7-10(30-11(27)15(23,24)25)8-29-6-3-26-1-4-28-5-2-26/h10H,1-9H2
InChIKeyHZSGICBMUNLSLA-UHFFFAOYSA-N
MW467.30 g/mol
LogP3.42
Rot. Bonds10

About [4,4,5,5,7,7,7-heptafluoro-1-(2-morpholin-4-ylethoxy)heptan-2-yl] 2,2,2-trifluoroacetate

[4,4,5,5,7,7,7-heptafluoro-1-(2-morpholin-4-ylethoxy)heptan-2-yl] 2,2,2-trifluoroacetate (PubChem CID 58855450) has the molecular formula C15H19F10NO4 and a molecular weight of 467.30 g/mol. Its IUPAC name is [4,4,5,5,7,7,7-heptafluoro-1-(2-morpholin-4-ylethoxy)heptan-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[4,4,5,5,7,7,7-heptafluoro-1-(2-morpholin-4-ylethoxy)heptan-2-yl] 2,2,2-trifluoroacetate
PubChem CID58855450
Molecular FormulaC15H19F10NO4
Molecular Weight467.30 g/mol
Exact Mass467.12
IUPAC Name[4,4,5,5,7,7,7-heptafluoro-1-(2-morpholin-4-ylethoxy)heptan-2-yl] 2,2,2-trifluoroacetate
SMILESO=C(OC(COCCN1CCOCC1)CC(F)(F)C(F)(F)CC(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H19F10NO4/c16-12(17,13(18,19)9-14(20,21)22)7-10(30-11(27)15(23,24)25)8-29-6-3-26-1-4-28-5-2-26/h10H,1-9H2
InChIKeyHZSGICBMUNLSLA-UHFFFAOYSA-N
XLogP3.42
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.30
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze [4,4,5,5,7,7,7-heptafluoro-1-(2-morpholin-4-ylethoxy)heptan-2-yl] 2,2,2-trifluoroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4,4,5,5,7,7,7-heptafluoro-1-(2-morpholin-4-ylethoxy)heptan-2-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [4,4,5,5,7,7,7-heptafluoro-1-(2-morpholin-4-ylethoxy)heptan-2-yl] 2,2,2-trifluoroacetate (CID 58855450) is [4,4,5,5,7,7,7-heptafluoro-1-(2-morpholin-4-ylethoxy)heptan-2-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [4,4,5,5,7,7,7-heptafluoro-1-(2-morpholin-4-ylethoxy)heptan-2-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [4,4,5,5,7,7,7-heptafluoro-1-(2-morpholin-4-ylethoxy)heptan-2-yl] 2,2,2-trifluoroacetate is O=C(OC(COCCN1CCOCC1)CC(F)(F)C(F)(F)CC(F)(F)F)C(F)(F)F.
What is the InChIKey of [4,4,5,5,7,7,7-heptafluoro-1-(2-morpholin-4-ylethoxy)heptan-2-yl] 2,2,2-trifluoroacetate?
The InChIKey is HZSGICBMUNLSLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F10NO4/c16-12(17,13(18,19)9-14(20,21)22)7-10(30-11(27)15(23,24)25)8-29-6-3-26-1-4-28-5-2-26/h10H,1-9H2.
What are the key properties of [4,4,5,5,7,7,7-heptafluoro-1-(2-morpholin-4-ylethoxy)heptan-2-yl] 2,2,2-trifluoroacetate?
[4,4,5,5,7,7,7-heptafluoro-1-(2-morpholin-4-ylethoxy)heptan-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 467.30 g/mol, XLogP of 3.42, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4,5,5,7,7,7-heptafluoro-1-(2-morpholin-4-ylethoxy)heptan-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 58855450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).