(4,4,5,5,6,6,7,7,7-nonafluoro-1-morpholin-4-ylheptan-2-yl) 4,4,4-trifluoro-3-(trifluoromethyl)butanoate

C16H16F15NO3 — CID 58855480

IUPAC(4,4,5,5,6,6,7,7,7-nonafluoro-1-morpholin-4-ylheptan-2-yl) 4,4,4-trifluoro-3-(trifluoromethyl)butanoate
SMILESO=C(CC(C(F)(F)F)C(F)(F)F)OC(CN1CCOCC1)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H16F15NO3/c17-11(18,14(25,26)15(27,28)16(29,30)31)6-8(7-32-1-3-34-4-2-32)35-10(33)5-9(12(19,20)21)13(22,23)24/h8-9H,1-7H2
InChIKeyFKFLATDKRWPXKW-UHFFFAOYSA-N
MW555.28 g/mol
LogP5.22
Rot. Bonds9

About (4,4,5,5,6,6,7,7,7-nonafluoro-1-morpholin-4-ylheptan-2-yl) 4,4,4-trifluoro-3-(trifluoromethyl)butanoate

(4,4,5,5,6,6,7,7,7-nonafluoro-1-morpholin-4-ylheptan-2-yl) 4,4,4-trifluoro-3-(trifluoromethyl)butanoate (PubChem CID 58855480) 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) 4,4,4-trifluoro-3-(trifluoromethyl)butanoate.

Molecular Properties

Compound Name(4,4,5,5,6,6,7,7,7-nonafluoro-1-morpholin-4-ylheptan-2-yl) 4,4,4-trifluoro-3-(trifluoromethyl)butanoate
PubChem CID58855480
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) 4,4,4-trifluoro-3-(trifluoromethyl)butanoate
SMILESO=C(CC(C(F)(F)F)C(F)(F)F)OC(CN1CCOCC1)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H16F15NO3/c17-11(18,14(25,26)15(27,28)16(29,30)31)6-8(7-32-1-3-34-4-2-32)35-10(33)5-9(12(19,20)21)13(22,23)24/h8-9H,1-7H2
InChIKeyFKFLATDKRWPXKW-UHFFFAOYSA-N
XLogP5.22
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
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'}

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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) 4,4,4-trifluoro-3-(trifluoromethyl)butanoate?
The IUPAC name of (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) is (4,4,5,5,6,6,7,7,7-nonafluoro-1-morpholin-4-ylheptan-2-yl) 4,4,4-trifluoro-3-(trifluoromethyl)butanoate.
What is the SMILES notation for (4,4,5,5,6,6,7,7,7-nonafluoro-1-morpholin-4-ylheptan-2-yl) 4,4,4-trifluoro-3-(trifluoromethyl)butanoate?
The canonical SMILES for (4,4,5,5,6,6,7,7,7-nonafluoro-1-morpholin-4-ylheptan-2-yl) 4,4,4-trifluoro-3-(trifluoromethyl)butanoate is O=C(CC(C(F)(F)F)C(F)(F)F)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) 4,4,4-trifluoro-3-(trifluoromethyl)butanoate?
The InChIKey is FKFLATDKRWPXKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F15NO3/c17-11(18,14(25,26)15(27,28)16(29,30)31)6-8(7-32-1-3-34-4-2-32)35-10(33)5-9(12(19,20)21)13(22,23)24/h8-9H,1-7H2.
What are the key properties of (4,4,5,5,6,6,7,7,7-nonafluoro-1-morpholin-4-ylheptan-2-yl) 4,4,4-trifluoro-3-(trifluoromethyl)butanoate?
(4,4,5,5,6,6,7,7,7-nonafluoro-1-morpholin-4-ylheptan-2-yl) 4,4,4-trifluoro-3-(trifluoromethyl)butanoate has a molecular weight of 555.28 g/mol, XLogP of 5.22, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4,5,5,6,6,7,7,7-nonafluoro-1-morpholin-4-ylheptan-2-yl) 4,4,4-trifluoro-3-(trifluoromethyl)butanoate is sourced from PubChem (CID 58855480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).