1,1,1,2,4,4,5,5,6,6-decafluoro-6-morpholin-4-yl-2-(trifluoromethyl)hexan-3-one

C11H8F13NO2 — CID 138749655

IUPAC1,1,1,2,4,4,5,5,6,6-decafluoro-6-morpholin-4-yl-2-(trifluoromethyl)hexan-3-one
SMILESO=C(C(F)(F)C(F)(F)C(F)(F)N1CCOCC1)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H8F13NO2/c12-6(9(17,18)19,10(20,21)22)5(26)7(13,14)8(15,16)11(23,24)25-1-3-27-4-2-25/h1-4H2
InChIKeyCFMSQSNNYOCRRS-UHFFFAOYSA-N
MW433.16 g/mol
LogP3.58
Rot. Bonds5

About 1,1,1,2,4,4,5,5,6,6-decafluoro-6-morpholin-4-yl-2-(trifluoromethyl)hexan-3-one

1,1,1,2,4,4,5,5,6,6-decafluoro-6-morpholin-4-yl-2-(trifluoromethyl)hexan-3-one (PubChem CID 138749655) has the molecular formula C11H8F13NO2 and a molecular weight of 433.16 g/mol. Its IUPAC name is 1,1,1,2,4,4,5,5,6,6-decafluoro-6-morpholin-4-yl-2-(trifluoromethyl)hexan-3-one.

Molecular Properties

Compound Name1,1,1,2,4,4,5,5,6,6-decafluoro-6-morpholin-4-yl-2-(trifluoromethyl)hexan-3-one
PubChem CID138749655
Molecular FormulaC11H8F13NO2
Molecular Weight433.16 g/mol
Exact Mass433.03
IUPAC Name1,1,1,2,4,4,5,5,6,6-decafluoro-6-morpholin-4-yl-2-(trifluoromethyl)hexan-3-one
SMILESO=C(C(F)(F)C(F)(F)C(F)(F)N1CCOCC1)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H8F13NO2/c12-6(9(17,18)19,10(20,21)22)5(26)7(13,14)8(15,16)11(23,24)25-1-3-27-4-2-25/h1-4H2
InChIKeyCFMSQSNNYOCRRS-UHFFFAOYSA-N
XLogP3.58
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.16
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,4,4,5,5,6,6-decafluoro-6-morpholin-4-yl-2-(trifluoromethyl)hexan-3-one?
The IUPAC name of 1,1,1,2,4,4,5,5,6,6-decafluoro-6-morpholin-4-yl-2-(trifluoromethyl)hexan-3-one (CID 138749655) is 1,1,1,2,4,4,5,5,6,6-decafluoro-6-morpholin-4-yl-2-(trifluoromethyl)hexan-3-one.
What is the SMILES notation for 1,1,1,2,4,4,5,5,6,6-decafluoro-6-morpholin-4-yl-2-(trifluoromethyl)hexan-3-one?
The canonical SMILES for 1,1,1,2,4,4,5,5,6,6-decafluoro-6-morpholin-4-yl-2-(trifluoromethyl)hexan-3-one is O=C(C(F)(F)C(F)(F)C(F)(F)N1CCOCC1)C(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,4,4,5,5,6,6-decafluoro-6-morpholin-4-yl-2-(trifluoromethyl)hexan-3-one?
The InChIKey is CFMSQSNNYOCRRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F13NO2/c12-6(9(17,18)19,10(20,21)22)5(26)7(13,14)8(15,16)11(23,24)25-1-3-27-4-2-25/h1-4H2.
What are the key properties of 1,1,1,2,4,4,5,5,6,6-decafluoro-6-morpholin-4-yl-2-(trifluoromethyl)hexan-3-one?
1,1,1,2,4,4,5,5,6,6-decafluoro-6-morpholin-4-yl-2-(trifluoromethyl)hexan-3-one has a molecular weight of 433.16 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,4,4,5,5,6,6-decafluoro-6-morpholin-4-yl-2-(trifluoromethyl)hexan-3-one is sourced from PubChem (CID 138749655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).