(4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-methyloctan-3-yl) 3-morpholin-4-ylpropanoate

C16H20F11NO3 — CID 59012988

IUPAC(4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-methyloctan-3-yl) 3-morpholin-4-ylpropanoate
SMILESCC(C)C(OC(=O)CCN1CCOCC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H20F11NO3/c1-9(2)11(31-10(29)3-4-28-5-7-30-8-6-28)12(17,18)13(19,20)14(21,22)15(23,24)16(25,26)27/h9,11H,3-8H2,1-2H3
InChIKeyWFDZYFZQLXBOBP-UHFFFAOYSA-N
MW483.32 g/mol
LogP4.38
Rot. Bonds9

About (4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-methyloctan-3-yl) 3-morpholin-4-ylpropanoate

(4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-methyloctan-3-yl) 3-morpholin-4-ylpropanoate (PubChem CID 59012988) has the molecular formula C16H20F11NO3 and a molecular weight of 483.32 g/mol. Its IUPAC name is (4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-methyloctan-3-yl) 3-morpholin-4-ylpropanoate.

Molecular Properties

Compound Name(4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-methyloctan-3-yl) 3-morpholin-4-ylpropanoate
PubChem CID59012988
Molecular FormulaC16H20F11NO3
Molecular Weight483.32 g/mol
Exact Mass483.13
IUPAC Name(4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-methyloctan-3-yl) 3-morpholin-4-ylpropanoate
SMILESCC(C)C(OC(=O)CCN1CCOCC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H20F11NO3/c1-9(2)11(31-10(29)3-4-28-5-7-30-8-6-28)12(17,18)13(19,20)14(21,22)15(23,24)16(25,26)27/h9,11H,3-8H2,1-2H3
InChIKeyWFDZYFZQLXBOBP-UHFFFAOYSA-N
XLogP4.38
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.32
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-methyloctan-3-yl) 3-morpholin-4-ylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,3,4,4,6,6,7,7,8,8,9,9,10,10,12,12,13,13,14,14,14-Henicosafluorotetradecyl 3-morpholin-4-ylpropanoate
CID 58855368
3,3,4,4,6,6,7,7,8,8,9,9,10,10,10-Pentadecafluorodecyl 3-morpholin-4-ylpropanoate
CID 58855407
[4,4,6,6,7,7,8,9,9,9-Decafluoro-1-morpholin-4-yl-8-(trifluoromethyl)nonan-2-yl] acetate
CID 58855429
[4,4,6,7,7,7-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
3,3,4,4,6,6,7,7,8,8,9,9,10,10,12,12,12-Heptadecafluorododecyl 3-morpholin-4-ylpropanoate
CID 58855489
[4,4,6,6,7,7,8,8,9,9,10,11,11,11-Tetradecafluoro-1-morpholin-4-yl-10-(trifluoromethyl)undecan-2-yl] acetate
CID 58855507
(1,1,1,2,2-Pentafluoro-4-methylpentan-3-yl) 3-morpholin-4-ylpropanoate
CID 59013011
(4,4,5,5,6,6,7,7,8,8,8-Undecafluoro-2-methyloctan-3-yl) 3-(dibutylamino)propanoate
CID 59204018
(4,4,5,5,6,6,7,7,8,8,8-Undecafluoro-2-methyloctan-3-yl) 3-piperidin-1-ylpropanoate
CID 59204038
3,3,4,4,7,7,9,9,10,10,10-Undecafluorodecyl 3-morpholin-4-ylpropanoate
CID 89623498
3,3,4,4,7,7,9,9,10,10,13,13,14,14,14-Pentadecafluorotetradecyl 3-morpholin-4-ylpropanoate
CID 89623499

Frequently Asked Questions

What is the IUPAC name of (4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-methyloctan-3-yl) 3-morpholin-4-ylpropanoate?
The IUPAC name of (4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-methyloctan-3-yl) 3-morpholin-4-ylpropanoate (CID 59012988) is (4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-methyloctan-3-yl) 3-morpholin-4-ylpropanoate.
What is the SMILES notation for (4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-methyloctan-3-yl) 3-morpholin-4-ylpropanoate?
The canonical SMILES for (4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-methyloctan-3-yl) 3-morpholin-4-ylpropanoate is CC(C)C(OC(=O)CCN1CCOCC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-methyloctan-3-yl) 3-morpholin-4-ylpropanoate?
The InChIKey is WFDZYFZQLXBOBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F11NO3/c1-9(2)11(31-10(29)3-4-28-5-7-30-8-6-28)12(17,18)13(19,20)14(21,22)15(23,24)16(25,26)27/h9,11H,3-8H2,1-2H3.
What are the key properties of (4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-methyloctan-3-yl) 3-morpholin-4-ylpropanoate?
(4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-methyloctan-3-yl) 3-morpholin-4-ylpropanoate has a molecular weight of 483.32 g/mol, XLogP of 4.38, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-methyloctan-3-yl) 3-morpholin-4-ylpropanoate is sourced from PubChem (CID 59012988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).