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

C28H42F14N2O7 — CID 159618037

IUPAC4,4,5,5,7,7,7-heptafluoro-1-(2-morpholin-4-ylethoxy)heptan-2-ol;[4,4,5,5,7,7,7-heptafluoro-1-(2-morpholin-4-ylethoxy)heptan-2-yl] acetate
SMILESCC(=O)OC(COCCN1CCOCC1)CC(F)(F)C(F)(F)CC(F)(F)F.OC(COCCN1CCOCC1)CC(F)(F)C(F)(F)CC(F)(F)F
InChIInChI=1S/C15H22F7NO4.C13H20F7NO3/c1-11(24)27-12(9-26-7-4-23-2-5-25-6-3-23)8-13(16,17)14(18,19)10-15(20,21)22;14-11(15,12(16,17)9-13(18,19)20)7-10(22)8-24-6-3-21-1-4-23-5-2-21/h12H,2-10H2,1H3;10,22H,1-9H2
InChIKeyMNNNCXPOLUFRKT-UHFFFAOYSA-N
MW784.62 g/mol
LogP5.19
Rot. Bonds19

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

4,4,5,5,7,7,7-heptafluoro-1-(2-morpholin-4-ylethoxy)heptan-2-ol;[4,4,5,5,7,7,7-heptafluoro-1-(2-morpholin-4-ylethoxy)heptan-2-yl] acetate (PubChem CID 159618037) has the molecular formula C28H42F14N2O7 and a molecular weight of 784.62 g/mol. Its IUPAC name is 4,4,5,5,7,7,7-heptafluoro-1-(2-morpholin-4-ylethoxy)heptan-2-ol;[4,4,5,5,7,7,7-heptafluoro-1-(2-morpholin-4-ylethoxy)heptan-2-yl] acetate.

Molecular Properties

Compound Name4,4,5,5,7,7,7-heptafluoro-1-(2-morpholin-4-ylethoxy)heptan-2-ol;[4,4,5,5,7,7,7-heptafluoro-1-(2-morpholin-4-ylethoxy)heptan-2-yl] acetate
PubChem CID159618037
Molecular FormulaC28H42F14N2O7
Molecular Weight784.62 g/mol
Exact Mass784.28
IUPAC Name4,4,5,5,7,7,7-heptafluoro-1-(2-morpholin-4-ylethoxy)heptan-2-ol;[4,4,5,5,7,7,7-heptafluoro-1-(2-morpholin-4-ylethoxy)heptan-2-yl] acetate
SMILESCC(=O)OC(COCCN1CCOCC1)CC(F)(F)C(F)(F)CC(F)(F)F.OC(COCCN1CCOCC1)CC(F)(F)C(F)(F)CC(F)(F)F
InChIInChI=1S/C15H22F7NO4.C13H20F7NO3/c1-11(24)27-12(9-26-7-4-23-2-5-25-6-3-23)8-13(16,17)14(18,19)10-15(20,21)22;14-11(15,12(16,17)9-13(18,19)20)7-10(22)8-24-6-3-21-1-4-23-5-2-21/h12H,2-10H2,1H3;10,22H,1-9H2
InChIKeyMNNNCXPOLUFRKT-UHFFFAOYSA-N
XLogP5.19
TPSA89.93 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.62
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-ol;[4,4,5,5,7,7,7-heptafluoro-1-(2-morpholin-4-ylethoxy)heptan-2-yl] acetate with MolForge

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Related Compounds

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CID 135137976

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5,7,7,7-heptafluoro-1-(2-morpholin-4-ylethoxy)heptan-2-ol;[4,4,5,5,7,7,7-heptafluoro-1-(2-morpholin-4-ylethoxy)heptan-2-yl] acetate?
The IUPAC name of 4,4,5,5,7,7,7-heptafluoro-1-(2-morpholin-4-ylethoxy)heptan-2-ol;[4,4,5,5,7,7,7-heptafluoro-1-(2-morpholin-4-ylethoxy)heptan-2-yl] acetate (CID 159618037) is 4,4,5,5,7,7,7-heptafluoro-1-(2-morpholin-4-ylethoxy)heptan-2-ol;[4,4,5,5,7,7,7-heptafluoro-1-(2-morpholin-4-ylethoxy)heptan-2-yl] acetate.
What is the SMILES notation for 4,4,5,5,7,7,7-heptafluoro-1-(2-morpholin-4-ylethoxy)heptan-2-ol;[4,4,5,5,7,7,7-heptafluoro-1-(2-morpholin-4-ylethoxy)heptan-2-yl] acetate?
The canonical SMILES for 4,4,5,5,7,7,7-heptafluoro-1-(2-morpholin-4-ylethoxy)heptan-2-ol;[4,4,5,5,7,7,7-heptafluoro-1-(2-morpholin-4-ylethoxy)heptan-2-yl] acetate is CC(=O)OC(COCCN1CCOCC1)CC(F)(F)C(F)(F)CC(F)(F)F.OC(COCCN1CCOCC1)CC(F)(F)C(F)(F)CC(F)(F)F.
What is the InChIKey of 4,4,5,5,7,7,7-heptafluoro-1-(2-morpholin-4-ylethoxy)heptan-2-ol;[4,4,5,5,7,7,7-heptafluoro-1-(2-morpholin-4-ylethoxy)heptan-2-yl] acetate?
The InChIKey is MNNNCXPOLUFRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F7NO4.C13H20F7NO3/c1-11(24)27-12(9-26-7-4-23-2-5-25-6-3-23)8-13(16,17)14(18,19)10-15(20,21)22;14-11(15,12(16,17)9-13(18,19)20)7-10(22)8-24-6-3-21-1-4-23-5-2-21/h12H,2-10H2,1H3;10,22H,1-9H2.
What are the key properties of 4,4,5,5,7,7,7-heptafluoro-1-(2-morpholin-4-ylethoxy)heptan-2-ol;[4,4,5,5,7,7,7-heptafluoro-1-(2-morpholin-4-ylethoxy)heptan-2-yl] acetate?
4,4,5,5,7,7,7-heptafluoro-1-(2-morpholin-4-ylethoxy)heptan-2-ol;[4,4,5,5,7,7,7-heptafluoro-1-(2-morpholin-4-ylethoxy)heptan-2-yl] acetate has a molecular weight of 784.62 g/mol, XLogP of 5.19, 19 rotatable bonds, 1 hydrogen bond donors, and 9 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-ol;[4,4,5,5,7,7,7-heptafluoro-1-(2-morpholin-4-ylethoxy)heptan-2-yl] acetate is sourced from PubChem (CID 159618037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).