(4,4,5,5,6,6,7,7,7-nonafluoro-1-morpholin-4-ylheptan-2-yl) 4,4,5,5,6,6,6-heptafluorohexanoate

C17H17F16NO3 — CID 58855438

IUPAC(4,4,5,5,6,6,7,7,7-nonafluoro-1-morpholin-4-ylheptan-2-yl) 4,4,5,5,6,6,6-heptafluorohexanoate
SMILESO=C(CCC(F)(F)C(F)(F)C(F)(F)F)OC(CN1CCOCC1)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H17F16NO3/c18-11(19,14(24,25)16(28,29)30)2-1-10(35)37-9(8-34-3-5-36-6-4-34)7-12(20,21)13(22,23)15(26,27)17(31,32)33/h9H,1-8H2
InChIKeyCIYJVJOIHIPBEU-UHFFFAOYSA-N
MW587.30 g/mol
LogP5.70
Rot. Bonds11

About (4,4,5,5,6,6,7,7,7-nonafluoro-1-morpholin-4-ylheptan-2-yl) 4,4,5,5,6,6,6-heptafluorohexanoate

(4,4,5,5,6,6,7,7,7-nonafluoro-1-morpholin-4-ylheptan-2-yl) 4,4,5,5,6,6,6-heptafluorohexanoate (PubChem CID 58855438) has the molecular formula C17H17F16NO3 and a molecular weight of 587.30 g/mol. Its IUPAC name is (4,4,5,5,6,6,7,7,7-nonafluoro-1-morpholin-4-ylheptan-2-yl) 4,4,5,5,6,6,6-heptafluorohexanoate.

Molecular Properties

Compound Name(4,4,5,5,6,6,7,7,7-nonafluoro-1-morpholin-4-ylheptan-2-yl) 4,4,5,5,6,6,6-heptafluorohexanoate
PubChem CID58855438
Molecular FormulaC17H17F16NO3
Molecular Weight587.30 g/mol
Exact Mass587.10
IUPAC Name(4,4,5,5,6,6,7,7,7-nonafluoro-1-morpholin-4-ylheptan-2-yl) 4,4,5,5,6,6,6-heptafluorohexanoate
SMILESO=C(CCC(F)(F)C(F)(F)C(F)(F)F)OC(CN1CCOCC1)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H17F16NO3/c18-11(19,14(24,25)16(28,29)30)2-1-10(35)37-9(8-34-3-5-36-6-4-34)7-12(20,21)13(22,23)15(26,27)17(31,32)33/h9H,1-8H2
InChIKeyCIYJVJOIHIPBEU-UHFFFAOYSA-N
XLogP5.70
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.30
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4,4,5,5,6,6,7,7,7-nonafluoro-1-morpholin-4-ylheptan-2-yl) 4,4,5,5,6,6,6-heptafluorohexanoate with MolForge

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Launch Full Analysis

Related Compounds

6-Morpholin-4-ylhexyl 2,2-difluoropropanoate
CID 58341585
(4,4,6,6,7,7,7-Heptafluoro-1-morpholin-4-ylheptan-2-yl) formate
CID 58855365
2-Morpholin-4-ylethyl 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoate
CID 58855369
1-Morpholin-4-ylpropan-2-yl 2,2,3,3,4,4,5,5-octafluoropentanoate
CID 58855384
1-Morpholin-4-ylpropan-2-yl 4,4,5,5,6,6-hexafluorohexanoate
CID 58855385
2-Morpholin-4-ylethyl 2,2,3,3,4,4,5,5,7,7,8,8,9,9,10,10,10-heptadecafluorodecanoate
CID 58855387
(4,4,5,5,6,6,7,7,7-Nonafluoro-1-morpholin-4-ylheptan-2-yl) 2,2-dimethylpropanoate
CID 58855393
(4,4,5,5,6,6,7,7,7-Nonafluoro-1-morpholin-4-ylheptan-2-yl) 2,2,2-trifluoroacetate
CID 58855399
(4,4,6,6,7,7,8,8,9,9,9-Undecafluoro-1-morpholin-4-ylnonan-2-yl) acetate
CID 58855412
2-Morpholin-4-ylethyl 2,2,3,3,4,4,5,5,7,7,7-undecafluoroheptanoate
CID 58855424
1-Morpholin-4-ylpropan-2-yl 2,2,3,3,4,4,5,5,7,7,7-undecafluoroheptanoate
CID 58855431
(4,4,5,5,6,6,7,7,7-Nonafluoro-1-morpholin-4-ylheptan-2-yl) 3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanoate
CID 58855434

Frequently Asked Questions

What is the IUPAC name of (4,4,5,5,6,6,7,7,7-nonafluoro-1-morpholin-4-ylheptan-2-yl) 4,4,5,5,6,6,6-heptafluorohexanoate?
The IUPAC name of (4,4,5,5,6,6,7,7,7-nonafluoro-1-morpholin-4-ylheptan-2-yl) 4,4,5,5,6,6,6-heptafluorohexanoate (CID 58855438) is (4,4,5,5,6,6,7,7,7-nonafluoro-1-morpholin-4-ylheptan-2-yl) 4,4,5,5,6,6,6-heptafluorohexanoate.
What is the SMILES notation for (4,4,5,5,6,6,7,7,7-nonafluoro-1-morpholin-4-ylheptan-2-yl) 4,4,5,5,6,6,6-heptafluorohexanoate?
The canonical SMILES for (4,4,5,5,6,6,7,7,7-nonafluoro-1-morpholin-4-ylheptan-2-yl) 4,4,5,5,6,6,6-heptafluorohexanoate is O=C(CCC(F)(F)C(F)(F)C(F)(F)F)OC(CN1CCOCC1)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (4,4,5,5,6,6,7,7,7-nonafluoro-1-morpholin-4-ylheptan-2-yl) 4,4,5,5,6,6,6-heptafluorohexanoate?
The InChIKey is CIYJVJOIHIPBEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F16NO3/c18-11(19,14(24,25)16(28,29)30)2-1-10(35)37-9(8-34-3-5-36-6-4-34)7-12(20,21)13(22,23)15(26,27)17(31,32)33/h9H,1-8H2.
What are the key properties of (4,4,5,5,6,6,7,7,7-nonafluoro-1-morpholin-4-ylheptan-2-yl) 4,4,5,5,6,6,6-heptafluorohexanoate?
(4,4,5,5,6,6,7,7,7-nonafluoro-1-morpholin-4-ylheptan-2-yl) 4,4,5,5,6,6,6-heptafluorohexanoate has a molecular weight of 587.30 g/mol, XLogP of 5.70, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4,5,5,6,6,7,7,7-nonafluoro-1-morpholin-4-ylheptan-2-yl) 4,4,5,5,6,6,6-heptafluorohexanoate is sourced from PubChem (CID 58855438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).