(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

C16H16F15NO3 — CID 58855434

IUPAC(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
SMILESCC(C(=O)OC(CN1CCOCC1)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H16F15NO3/c1-10(14(23,24)25,15(26,27)28)9(33)35-8(7-32-2-4-34-5-3-32)6-11(17,18)12(19,20)13(21,22)16(29,30)31/h8H,2-7H2,1H3
InChIKeyLJRQZZNFGVSTNX-UHFFFAOYSA-N
MW555.28 g/mol
LogP5.22
Rot. Bonds8

About (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

(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 (PubChem CID 58855434) has the molecular formula C16H16F15NO3 and a molecular weight of 555.28 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58855434
Molecular FormulaC16H16F15NO3
Molecular Weight555.28 g/mol
Exact Mass555.09
IUPAC Name(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
SMILESCC(C(=O)OC(CN1CCOCC1)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H16F15NO3/c1-10(14(23,24)25,15(26,27)28)9(33)35-8(7-32-2-4-34-5-3-32)6-11(17,18)12(19,20)13(21,22)16(29,30)31/h8H,2-7H2,1H3
InChIKeyLJRQZZNFGVSTNX-UHFFFAOYSA-N
XLogP5.22
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.28
LogP ≤ 55.22
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) 3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanoate with MolForge

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

Launch Full Analysis

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) 3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanoate?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C(=O)OC(CN1CCOCC1)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(C(F)(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) 3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanoate?
The InChIKey is LJRQZZNFGVSTNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F15NO3/c1-10(14(23,24)25,15(26,27)28)9(33)35-8(7-32-2-4-34-5-3-32)6-11(17,18)12(19,20)13(21,22)16(29,30)31/h8H,2-7H2,1H3.
What are the key properties of (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?
(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 has a molecular weight of 555.28 g/mol, XLogP of 5.22, 8 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) 3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanoate is sourced from PubChem (CID 58855434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).