[4,4,6,6,7,7,8,9,9,9-decafluoro-1-morpholin-4-yl-8-(trifluoromethyl)nonan-2-yl] acetate

C16H18F13NO3 — CID 58855429

IUPAC[4,4,6,6,7,7,8,9,9,9-decafluoro-1-morpholin-4-yl-8-(trifluoromethyl)nonan-2-yl] acetate
SMILESCC(=O)OC(CN1CCOCC1)CC(F)(F)CC(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H18F13NO3/c1-9(31)33-10(7-30-2-4-32-5-3-30)6-11(17,18)8-12(19,20)14(22,23)13(21,15(24,25)26)16(27,28)29/h10H,2-8H2,1H3
InChIKeyXVBDJPNDYCCSHD-UHFFFAOYSA-N
MW519.30 g/mol
LogP4.77
Rot. Bonds9

About [4,4,6,6,7,7,8,9,9,9-decafluoro-1-morpholin-4-yl-8-(trifluoromethyl)nonan-2-yl] acetate

[4,4,6,6,7,7,8,9,9,9-decafluoro-1-morpholin-4-yl-8-(trifluoromethyl)nonan-2-yl] acetate (PubChem CID 58855429) has the molecular formula C16H18F13NO3 and a molecular weight of 519.30 g/mol. Its IUPAC name is [4,4,6,6,7,7,8,9,9,9-decafluoro-1-morpholin-4-yl-8-(trifluoromethyl)nonan-2-yl] acetate.

Molecular Properties

Compound Name[4,4,6,6,7,7,8,9,9,9-decafluoro-1-morpholin-4-yl-8-(trifluoromethyl)nonan-2-yl] acetate
PubChem CID58855429
Molecular FormulaC16H18F13NO3
Molecular Weight519.30 g/mol
Exact Mass519.11
IUPAC Name[4,4,6,6,7,7,8,9,9,9-decafluoro-1-morpholin-4-yl-8-(trifluoromethyl)nonan-2-yl] acetate
SMILESCC(=O)OC(CN1CCOCC1)CC(F)(F)CC(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H18F13NO3/c1-9(31)33-10(7-30-2-4-32-5-3-30)6-11(17,18)8-12(19,20)14(22,23)13(21,15(24,25)26)16(27,28)29/h10H,2-8H2,1H3
InChIKeyXVBDJPNDYCCSHD-UHFFFAOYSA-N
XLogP4.77
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.30
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4,4,6,6,7,7,8,9,9,9-decafluoro-1-morpholin-4-yl-8-(trifluoromethyl)nonan-2-yl] acetate 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
(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
[4,4,5,5,6,7,7,7-Octafluoro-1-(2-morpholin-4-ylethoxy)-6-(trifluoromethyl)heptan-2-yl] acetate
CID 58855418
(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) butanoate
CID 58855461
(4,4,6,6,7,7,8,8,9,9,10,10,12,12,13,13,13-Heptadecafluoro-1-morpholin-4-yltridecan-2-yl) acetate
CID 58855465
(4,4,5,5,6,6,7,7,7-Nonafluoro-1-morpholin-4-ylheptan-2-yl) decanoate
CID 58855469
[4,4,6,7,7,7-Hexafluoro-1-morpholin-4-yl-6-(trifluoromethyl)heptan-2-yl] acetate
CID 58855476
(4,4,5,5,6,6,7,7,7-Nonafluoro-1-morpholin-4-ylheptan-2-yl) 4,4,4-trifluoro-3-(trifluoromethyl)butanoate
CID 58855480

Frequently Asked Questions

What is the IUPAC name of [4,4,6,6,7,7,8,9,9,9-decafluoro-1-morpholin-4-yl-8-(trifluoromethyl)nonan-2-yl] acetate?
The IUPAC name of [4,4,6,6,7,7,8,9,9,9-decafluoro-1-morpholin-4-yl-8-(trifluoromethyl)nonan-2-yl] acetate (CID 58855429) is [4,4,6,6,7,7,8,9,9,9-decafluoro-1-morpholin-4-yl-8-(trifluoromethyl)nonan-2-yl] acetate.
What is the SMILES notation for [4,4,6,6,7,7,8,9,9,9-decafluoro-1-morpholin-4-yl-8-(trifluoromethyl)nonan-2-yl] acetate?
The canonical SMILES for [4,4,6,6,7,7,8,9,9,9-decafluoro-1-morpholin-4-yl-8-(trifluoromethyl)nonan-2-yl] acetate is CC(=O)OC(CN1CCOCC1)CC(F)(F)CC(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [4,4,6,6,7,7,8,9,9,9-decafluoro-1-morpholin-4-yl-8-(trifluoromethyl)nonan-2-yl] acetate?
The InChIKey is XVBDJPNDYCCSHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F13NO3/c1-9(31)33-10(7-30-2-4-32-5-3-30)6-11(17,18)8-12(19,20)14(22,23)13(21,15(24,25)26)16(27,28)29/h10H,2-8H2,1H3.
What are the key properties of [4,4,6,6,7,7,8,9,9,9-decafluoro-1-morpholin-4-yl-8-(trifluoromethyl)nonan-2-yl] acetate?
[4,4,6,6,7,7,8,9,9,9-decafluoro-1-morpholin-4-yl-8-(trifluoromethyl)nonan-2-yl] acetate has a molecular weight of 519.30 g/mol, XLogP of 4.77, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4,6,6,7,7,8,9,9,9-decafluoro-1-morpholin-4-yl-8-(trifluoromethyl)nonan-2-yl] acetate is sourced from PubChem (CID 58855429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).