2,2,3,3,4,4,5,5,5-nonafluoropentyl 3-morpholin-4-ylpropanoate

C12H14F9NO3 — CID 59013001

IUPAC2,2,3,3,4,4,5,5,5-nonafluoropentyl 3-morpholin-4-ylpropanoate
SMILESO=C(CCN1CCOCC1)OCC(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)7-25-8(23)1-2-22-3-5-24-6-4-22/h1-7H2
InChIKeyPPCTWDKDSLKXEW-UHFFFAOYSA-N
MW391.23 g/mol
LogP2.72
Rot. Bonds7

About 2,2,3,3,4,4,5,5,5-nonafluoropentyl 3-morpholin-4-ylpropanoate

2,2,3,3,4,4,5,5,5-nonafluoropentyl 3-morpholin-4-ylpropanoate (PubChem CID 59013001) has the molecular formula C12H14F9NO3 and a molecular weight of 391.23 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,5-nonafluoropentyl 3-morpholin-4-ylpropanoate.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,5-nonafluoropentyl 3-morpholin-4-ylpropanoate
PubChem CID59013001
Molecular FormulaC12H14F9NO3
Molecular Weight391.23 g/mol
Exact Mass391.08
IUPAC Name2,2,3,3,4,4,5,5,5-nonafluoropentyl 3-morpholin-4-ylpropanoate
SMILESO=C(CCN1CCOCC1)OCC(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)7-25-8(23)1-2-22-3-5-24-6-4-22/h1-7H2
InChIKeyPPCTWDKDSLKXEW-UHFFFAOYSA-N
XLogP2.72
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.23
LogP ≤ 52.72
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 2,2,3,3,4,4,5,5,5-nonafluoropentyl 3-morpholin-4-ylpropanoate?
The IUPAC name of 2,2,3,3,4,4,5,5,5-nonafluoropentyl 3-morpholin-4-ylpropanoate (CID 59013001) is 2,2,3,3,4,4,5,5,5-nonafluoropentyl 3-morpholin-4-ylpropanoate.
What is the SMILES notation for 2,2,3,3,4,4,5,5,5-nonafluoropentyl 3-morpholin-4-ylpropanoate?
The canonical SMILES for 2,2,3,3,4,4,5,5,5-nonafluoropentyl 3-morpholin-4-ylpropanoate is O=C(CCN1CCOCC1)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,2,3,3,4,4,5,5,5-nonafluoropentyl 3-morpholin-4-ylpropanoate?
The InChIKey is PPCTWDKDSLKXEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F9NO3/c13-9(14,10(15,16)11(17,18)12(19,20)21)7-25-8(23)1-2-22-3-5-24-6-4-22/h1-7H2.
What are the key properties of 2,2,3,3,4,4,5,5,5-nonafluoropentyl 3-morpholin-4-ylpropanoate?
2,2,3,3,4,4,5,5,5-nonafluoropentyl 3-morpholin-4-ylpropanoate has a molecular weight of 391.23 g/mol, XLogP of 2.72, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5,5-nonafluoropentyl 3-morpholin-4-ylpropanoate is sourced from PubChem (CID 59013001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).