[1-morpholin-4-yl-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propan-2-yl] 2,2-dimethylpropanoate

C17H25F8NO4 — CID 58855386

IUPAC[1-morpholin-4-yl-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propan-2-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC(COCC(F)(F)C(F)(F)C(F)(F)C(F)F)CN1CCOCC1
InChIInChI=1S/C17H25F8NO4/c1-14(2,3)13(27)30-11(8-26-4-6-28-7-5-26)9-29-10-15(20,21)17(24,25)16(22,23)12(18)19/h11-12H,4-10H2,1-3H3
InChIKeyDJUHFSSCGOOTSW-UHFFFAOYSA-N
MW459.37 g/mol
LogP3.46
Rot. Bonds10

About [1-morpholin-4-yl-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propan-2-yl] 2,2-dimethylpropanoate

[1-morpholin-4-yl-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propan-2-yl] 2,2-dimethylpropanoate (PubChem CID 58855386) has the molecular formula C17H25F8NO4 and a molecular weight of 459.37 g/mol. Its IUPAC name is [1-morpholin-4-yl-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propan-2-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[1-morpholin-4-yl-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propan-2-yl] 2,2-dimethylpropanoate
PubChem CID58855386
Molecular FormulaC17H25F8NO4
Molecular Weight459.37 g/mol
Exact Mass459.17
IUPAC Name[1-morpholin-4-yl-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propan-2-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC(COCC(F)(F)C(F)(F)C(F)(F)C(F)F)CN1CCOCC1
InChIInChI=1S/C17H25F8NO4/c1-14(2,3)13(27)30-11(8-26-4-6-28-7-5-26)9-29-10-15(20,21)17(24,25)16(22,23)12(18)19/h11-12H,4-10H2,1-3H3
InChIKeyDJUHFSSCGOOTSW-UHFFFAOYSA-N
XLogP3.46
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.37
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [1-morpholin-4-yl-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propan-2-yl] 2,2-dimethylpropanoate?
The IUPAC name of [1-morpholin-4-yl-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propan-2-yl] 2,2-dimethylpropanoate (CID 58855386) is [1-morpholin-4-yl-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propan-2-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [1-morpholin-4-yl-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propan-2-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [1-morpholin-4-yl-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propan-2-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC(COCC(F)(F)C(F)(F)C(F)(F)C(F)F)CN1CCOCC1.
What is the InChIKey of [1-morpholin-4-yl-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propan-2-yl] 2,2-dimethylpropanoate?
The InChIKey is DJUHFSSCGOOTSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F8NO4/c1-14(2,3)13(27)30-11(8-26-4-6-28-7-5-26)9-29-10-15(20,21)17(24,25)16(22,23)12(18)19/h11-12H,4-10H2,1-3H3.
What are the key properties of [1-morpholin-4-yl-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propan-2-yl] 2,2-dimethylpropanoate?
[1-morpholin-4-yl-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propan-2-yl] 2,2-dimethylpropanoate has a molecular weight of 459.37 g/mol, XLogP of 3.46, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-morpholin-4-yl-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propan-2-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 58855386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).