2-morpholin-4-ylethyl 1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxylate

C13H12F11NO3 — CID 58855375

IUPAC2-morpholin-4-ylethyl 1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxylate
SMILESO=C(OCCN1CCOCC1)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C13H12F11NO3/c14-8(7(26)28-6-3-25-1-4-27-5-2-25)9(15,16)11(19,20)13(23,24)12(21,22)10(8,17)18/h1-6H2
InChIKeyZHHYZDUMDPMBLC-UHFFFAOYSA-N
MW439.22 g/mol
LogP2.76
Rot. Bonds4

About 2-morpholin-4-ylethyl 1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxylate

2-morpholin-4-ylethyl 1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxylate (PubChem CID 58855375) has the molecular formula C13H12F11NO3 and a molecular weight of 439.22 g/mol. Its IUPAC name is 2-morpholin-4-ylethyl 1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxylate.

Molecular Properties

Compound Name2-morpholin-4-ylethyl 1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxylate
PubChem CID58855375
Molecular FormulaC13H12F11NO3
Molecular Weight439.22 g/mol
Exact Mass439.06
IUPAC Name2-morpholin-4-ylethyl 1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxylate
SMILESO=C(OCCN1CCOCC1)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C13H12F11NO3/c14-8(7(26)28-6-3-25-1-4-27-5-2-25)9(15,16)11(19,20)13(23,24)12(21,22)10(8,17)18/h1-6H2
InChIKeyZHHYZDUMDPMBLC-UHFFFAOYSA-N
XLogP2.76
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.22
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-morpholin-4-ylethyl 1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxylate with MolForge

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Related Compounds

2-Morpholin-4-ylethyl 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoate
CID 58855369
2-Morpholin-4-ylethyl 2,2,3,3,4,4,5,5,7,7,8,8,9,9,10,10,10-heptadecafluorodecanoate
CID 58855387
2-Morpholin-4-ylethyl 2,2,3,3,4,4,5,5,7,7,7-undecafluoroheptanoate
CID 58855424
2-Morpholin-4-ylethyl 2,2,3,3,4,4,5,5,7,7-decafluoroheptanoate
CID 58855439
2-Morpholin-4-ylethyl 2,2,3,3,4,4,5,5,7,7,8,8,8-tridecafluorooctanoate
CID 58855457
1-Morpholin-4-ylpropan-2-yl 1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxylate
CID 58855471
2-Morpholin-4-ylethyl 2,2,3,3,4,4,5,5,7,7,8,8,9,9-tetradecafluorononanoate
CID 58855472
2-Morpholin-4-ylethyl 2,2,3,3,4,4,5,5,7,7,8,8,9,9,9-pentadecafluorononanoate
CID 58855482
(4,4,5,5,6,6,7,7,7-Nonafluoro-1-morpholin-4-ylheptan-2-yl) cyclohexanecarboxylate
CID 58855503
1-Morpholin-4-ylpropan-2-yl 1,3,3,4,4,5,5-heptafluorocyclohexane-1-carboxylate
CID 89623845
(5,5,7,7,7-Pentafluoro-1-morpholin-4-ylheptan-2-yl) cyclohexanecarboxylate
CID 89623963
2-[4-(2,2,2-Trifluoroacetyl)piperazin-1-yl]ethyl cyclohexanecarboxylate
CID 84279506

Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-ylethyl 1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxylate?
The IUPAC name of 2-morpholin-4-ylethyl 1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxylate (CID 58855375) is 2-morpholin-4-ylethyl 1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxylate.
What is the SMILES notation for 2-morpholin-4-ylethyl 1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxylate?
The canonical SMILES for 2-morpholin-4-ylethyl 1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxylate is O=C(OCCN1CCOCC1)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 2-morpholin-4-ylethyl 1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxylate?
The InChIKey is ZHHYZDUMDPMBLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F11NO3/c14-8(7(26)28-6-3-25-1-4-27-5-2-25)9(15,16)11(19,20)13(23,24)12(21,22)10(8,17)18/h1-6H2.
What are the key properties of 2-morpholin-4-ylethyl 1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxylate?
2-morpholin-4-ylethyl 1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxylate has a molecular weight of 439.22 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-ylethyl 1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxylate is sourced from PubChem (CID 58855375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).