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

C16H22F9NO3 — CID 58855393

IUPAC(4,4,5,5,6,6,7,7,7-nonafluoro-1-morpholin-4-ylheptan-2-yl) 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC(CN1CCOCC1)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H22F9NO3/c1-12(2,3)11(27)29-10(9-26-4-6-28-7-5-26)8-13(17,18)14(19,20)15(21,22)16(23,24)25/h10H,4-9H2,1-3H3
InChIKeyCNQWROPNPLQCPJ-UHFFFAOYSA-N
MW447.34 g/mol
LogP4.13
Rot. Bonds7

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

(4,4,5,5,6,6,7,7,7-nonafluoro-1-morpholin-4-ylheptan-2-yl) 2,2-dimethylpropanoate (PubChem CID 58855393) has the molecular formula C16H22F9NO3 and a molecular weight of 447.34 g/mol. Its IUPAC name is (4,4,5,5,6,6,7,7,7-nonafluoro-1-morpholin-4-ylheptan-2-yl) 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(4,4,5,5,6,6,7,7,7-nonafluoro-1-morpholin-4-ylheptan-2-yl) 2,2-dimethylpropanoate
PubChem CID58855393
Molecular FormulaC16H22F9NO3
Molecular Weight447.34 g/mol
Exact Mass447.15
IUPAC Name(4,4,5,5,6,6,7,7,7-nonafluoro-1-morpholin-4-ylheptan-2-yl) 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC(CN1CCOCC1)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H22F9NO3/c1-12(2,3)11(27)29-10(9-26-4-6-28-7-5-26)8-13(17,18)14(19,20)15(21,22)16(23,24)25/h10H,4-9H2,1-3H3
InChIKeyCNQWROPNPLQCPJ-UHFFFAOYSA-N
XLogP4.13
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.34
LogP ≤ 54.13
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) 2,2-dimethylpropanoate with MolForge

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Launch Full Analysis

Related Compounds

8-Morpholin-4-yloctyl 2,2-difluoropropanoate
CID 58341551
12-Morpholin-4-yldodecyl 2,2-difluoropropanoate
CID 58341584
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
1-Morpholin-4-ylpropan-2-yl 4,4,5,5,6,6-hexafluorohexanoate
CID 58855385
[1-Morpholin-4-yl-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propan-2-yl] 2,2-dimethylpropanoate
CID 58855386
(4,4,5,5,6,6,7,7,7-Nonafluoro-1-morpholin-4-ylheptan-2-yl) 2,2,2-trifluoroacetate
CID 58855399
[4,4,5,5,7,7,7-Heptafluoro-1-(2-morpholin-4-ylethoxy)heptan-2-yl] 3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanoate
CID 58855401
(4,4,6,6,7,7,8,8,9,9,9-Undecafluoro-1-morpholin-4-ylnonan-2-yl) acetate
CID 58855412
[4,4,6,6,7,7,8,9,9,9-Decafluoro-1-morpholin-4-yl-8-(trifluoromethyl)nonan-2-yl] acetate
CID 58855429
(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
(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

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) 2,2-dimethylpropanoate?
The IUPAC name of (4,4,5,5,6,6,7,7,7-nonafluoro-1-morpholin-4-ylheptan-2-yl) 2,2-dimethylpropanoate (CID 58855393) is (4,4,5,5,6,6,7,7,7-nonafluoro-1-morpholin-4-ylheptan-2-yl) 2,2-dimethylpropanoate.
What is the SMILES notation for (4,4,5,5,6,6,7,7,7-nonafluoro-1-morpholin-4-ylheptan-2-yl) 2,2-dimethylpropanoate?
The canonical SMILES for (4,4,5,5,6,6,7,7,7-nonafluoro-1-morpholin-4-ylheptan-2-yl) 2,2-dimethylpropanoate is CC(C)(C)C(=O)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) 2,2-dimethylpropanoate?
The InChIKey is CNQWROPNPLQCPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F9NO3/c1-12(2,3)11(27)29-10(9-26-4-6-28-7-5-26)8-13(17,18)14(19,20)15(21,22)16(23,24)25/h10H,4-9H2,1-3H3.
What are the key properties of (4,4,5,5,6,6,7,7,7-nonafluoro-1-morpholin-4-ylheptan-2-yl) 2,2-dimethylpropanoate?
(4,4,5,5,6,6,7,7,7-nonafluoro-1-morpholin-4-ylheptan-2-yl) 2,2-dimethylpropanoate has a molecular weight of 447.34 g/mol, XLogP of 4.13, 7 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) 2,2-dimethylpropanoate is sourced from PubChem (CID 58855393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).