4,4,5,5,6,6,7,7,7-nonafluoro-2-(morpholin-4-ylmethyl)heptanoic acid

C12H14F9NO3 — CID 89220130

IUPAC4,4,5,5,6,6,7,7,7-nonafluoro-2-(morpholin-4-ylmethyl)heptanoic acid
SMILESO=C(O)C(CN1CCOCC1)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H14F9NO3/c13-9(14,10(15,16)11(17,18)12(19,20)21)5-7(8(23)24)6-22-1-3-25-4-2-22/h7H,1-6H2,(H,23,24)
InChIKeyUUYWLYZSHWIPQY-UHFFFAOYSA-N
MW391.23 g/mol
LogP2.88
Rot. Bonds7

About 4,4,5,5,6,6,7,7,7-nonafluoro-2-(morpholin-4-ylmethyl)heptanoic acid

4,4,5,5,6,6,7,7,7-nonafluoro-2-(morpholin-4-ylmethyl)heptanoic acid (PubChem CID 89220130) has the molecular formula C12H14F9NO3 and a molecular weight of 391.23 g/mol. Its IUPAC name is 4,4,5,5,6,6,7,7,7-nonafluoro-2-(morpholin-4-ylmethyl)heptanoic acid.

Molecular Properties

Compound Name4,4,5,5,6,6,7,7,7-nonafluoro-2-(morpholin-4-ylmethyl)heptanoic acid
PubChem CID89220130
Molecular FormulaC12H14F9NO3
Molecular Weight391.23 g/mol
Exact Mass391.08
IUPAC Name4,4,5,5,6,6,7,7,7-nonafluoro-2-(morpholin-4-ylmethyl)heptanoic acid
SMILESO=C(O)C(CN1CCOCC1)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H14F9NO3/c13-9(14,10(15,16)11(17,18)12(19,20)21)5-7(8(23)24)6-22-1-3-25-4-2-22/h7H,1-6H2,(H,23,24)
InChIKeyUUYWLYZSHWIPQY-UHFFFAOYSA-N
XLogP2.88
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.23
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-2-(morpholin-4-ylmethyl)heptanoic acid?
The IUPAC name of 4,4,5,5,6,6,7,7,7-nonafluoro-2-(morpholin-4-ylmethyl)heptanoic acid (CID 89220130) is 4,4,5,5,6,6,7,7,7-nonafluoro-2-(morpholin-4-ylmethyl)heptanoic acid.
What is the SMILES notation for 4,4,5,5,6,6,7,7,7-nonafluoro-2-(morpholin-4-ylmethyl)heptanoic acid?
The canonical SMILES for 4,4,5,5,6,6,7,7,7-nonafluoro-2-(morpholin-4-ylmethyl)heptanoic acid is O=C(O)C(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-2-(morpholin-4-ylmethyl)heptanoic acid?
The InChIKey is UUYWLYZSHWIPQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F9NO3/c13-9(14,10(15,16)11(17,18)12(19,20)21)5-7(8(23)24)6-22-1-3-25-4-2-22/h7H,1-6H2,(H,23,24).
What are the key properties of 4,4,5,5,6,6,7,7,7-nonafluoro-2-(morpholin-4-ylmethyl)heptanoic acid?
4,4,5,5,6,6,7,7,7-nonafluoro-2-(morpholin-4-ylmethyl)heptanoic acid has a molecular weight of 391.23 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,6,6,7,7,7-nonafluoro-2-(morpholin-4-ylmethyl)heptanoic acid is sourced from PubChem (CID 89220130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).