1-morpholin-4-ylpropan-2-yl 2,2,3,3,4,4,5,5,7,7,8,8,9,9,9-pentadecafluorononanoate

C16H16F15NO3 — CID 58855444

IUPAC1-morpholin-4-ylpropan-2-yl 2,2,3,3,4,4,5,5,7,7,8,8,9,9,9-pentadecafluorononanoate
SMILESCC(CN1CCOCC1)OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H16F15NO3/c1-8(6-32-2-4-34-5-3-32)35-9(33)12(21,22)15(27,28)13(23,24)10(17,18)7-11(19,20)14(25,26)16(29,30)31/h8H,2-7H2,1H3
InChIKeyHADJTZHUVGJSHH-UHFFFAOYSA-N
MW555.28 g/mol
LogP5.01
Rot. Bonds10

About 1-morpholin-4-ylpropan-2-yl 2,2,3,3,4,4,5,5,7,7,8,8,9,9,9-pentadecafluorononanoate

1-morpholin-4-ylpropan-2-yl 2,2,3,3,4,4,5,5,7,7,8,8,9,9,9-pentadecafluorononanoate (PubChem CID 58855444) has the molecular formula C16H16F15NO3 and a molecular weight of 555.28 g/mol. Its IUPAC name is 1-morpholin-4-ylpropan-2-yl 2,2,3,3,4,4,5,5,7,7,8,8,9,9,9-pentadecafluorononanoate.

Molecular Properties

Compound Name1-morpholin-4-ylpropan-2-yl 2,2,3,3,4,4,5,5,7,7,8,8,9,9,9-pentadecafluorononanoate
PubChem CID58855444
Molecular FormulaC16H16F15NO3
Molecular Weight555.28 g/mol
Exact Mass555.09
IUPAC Name1-morpholin-4-ylpropan-2-yl 2,2,3,3,4,4,5,5,7,7,8,8,9,9,9-pentadecafluorononanoate
SMILESCC(CN1CCOCC1)OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H16F15NO3/c1-8(6-32-2-4-34-5-3-32)35-9(33)12(21,22)15(27,28)13(23,24)10(17,18)7-11(19,20)14(25,26)16(29,30)31/h8H,2-7H2,1H3
InChIKeyHADJTZHUVGJSHH-UHFFFAOYSA-N
XLogP5.01
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.28
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-morpholin-4-ylpropan-2-yl 2,2,3,3,4,4,5,5,7,7,8,8,9,9,9-pentadecafluorononanoate?
The IUPAC name of 1-morpholin-4-ylpropan-2-yl 2,2,3,3,4,4,5,5,7,7,8,8,9,9,9-pentadecafluorononanoate (CID 58855444) is 1-morpholin-4-ylpropan-2-yl 2,2,3,3,4,4,5,5,7,7,8,8,9,9,9-pentadecafluorononanoate.
What is the SMILES notation for 1-morpholin-4-ylpropan-2-yl 2,2,3,3,4,4,5,5,7,7,8,8,9,9,9-pentadecafluorononanoate?
The canonical SMILES for 1-morpholin-4-ylpropan-2-yl 2,2,3,3,4,4,5,5,7,7,8,8,9,9,9-pentadecafluorononanoate is CC(CN1CCOCC1)OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-morpholin-4-ylpropan-2-yl 2,2,3,3,4,4,5,5,7,7,8,8,9,9,9-pentadecafluorononanoate?
The InChIKey is HADJTZHUVGJSHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F15NO3/c1-8(6-32-2-4-34-5-3-32)35-9(33)12(21,22)15(27,28)13(23,24)10(17,18)7-11(19,20)14(25,26)16(29,30)31/h8H,2-7H2,1H3.
What are the key properties of 1-morpholin-4-ylpropan-2-yl 2,2,3,3,4,4,5,5,7,7,8,8,9,9,9-pentadecafluorononanoate?
1-morpholin-4-ylpropan-2-yl 2,2,3,3,4,4,5,5,7,7,8,8,9,9,9-pentadecafluorononanoate has a molecular weight of 555.28 g/mol, XLogP of 5.01, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-morpholin-4-ylpropan-2-yl 2,2,3,3,4,4,5,5,7,7,8,8,9,9,9-pentadecafluorononanoate is sourced from PubChem (CID 58855444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).