4-(1,1,2,3,3-pentafluoro-4-methylpent-4-enyl)-2,6-bis(trifluoromethyl)morpholine

C12H12F11NO — CID 134384145

IUPAC4-(1,1,2,3,3-pentafluoro-4-methylpent-4-enyl)-2,6-bis(trifluoromethyl)morpholine
SMILESC=C(C)C(F)(F)C(F)C(F)(F)N1CC(C(F)(F)F)OC(C(F)(F)F)C1
InChIInChI=1S/C12H12F11NO/c1-5(2)9(14,15)8(13)12(22,23)24-3-6(10(16,17)18)25-7(4-24)11(19,20)21/h6-8H,1,3-4H2,2H3
InChIKeyTXAGTPLCKDSMTR-UHFFFAOYSA-N
MW395.21 g/mol
LogP4.32
Rot. Bonds4

About 4-(1,1,2,3,3-pentafluoro-4-methylpent-4-enyl)-2,6-bis(trifluoromethyl)morpholine

4-(1,1,2,3,3-pentafluoro-4-methylpent-4-enyl)-2,6-bis(trifluoromethyl)morpholine (PubChem CID 134384145) has the molecular formula C12H12F11NO and a molecular weight of 395.21 g/mol. Its IUPAC name is 4-(1,1,2,3,3-pentafluoro-4-methylpent-4-enyl)-2,6-bis(trifluoromethyl)morpholine.

Molecular Properties

Compound Name4-(1,1,2,3,3-pentafluoro-4-methylpent-4-enyl)-2,6-bis(trifluoromethyl)morpholine
PubChem CID134384145
Molecular FormulaC12H12F11NO
Molecular Weight395.21 g/mol
Exact Mass395.07
IUPAC Name4-(1,1,2,3,3-pentafluoro-4-methylpent-4-enyl)-2,6-bis(trifluoromethyl)morpholine
SMILESC=C(C)C(F)(F)C(F)C(F)(F)N1CC(C(F)(F)F)OC(C(F)(F)F)C1
InChIInChI=1S/C12H12F11NO/c1-5(2)9(14,15)8(13)12(22,23)24-3-6(10(16,17)18)25-7(4-24)11(19,20)21/h6-8H,1,3-4H2,2H3
InChIKeyTXAGTPLCKDSMTR-UHFFFAOYSA-N
XLogP4.32
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.21
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1,1,2,3,3-pentafluoro-4-methylpent-4-enyl)-2,6-bis(trifluoromethyl)morpholine?
The IUPAC name of 4-(1,1,2,3,3-pentafluoro-4-methylpent-4-enyl)-2,6-bis(trifluoromethyl)morpholine (CID 134384145) is 4-(1,1,2,3,3-pentafluoro-4-methylpent-4-enyl)-2,6-bis(trifluoromethyl)morpholine.
What is the SMILES notation for 4-(1,1,2,3,3-pentafluoro-4-methylpent-4-enyl)-2,6-bis(trifluoromethyl)morpholine?
The canonical SMILES for 4-(1,1,2,3,3-pentafluoro-4-methylpent-4-enyl)-2,6-bis(trifluoromethyl)morpholine is C=C(C)C(F)(F)C(F)C(F)(F)N1CC(C(F)(F)F)OC(C(F)(F)F)C1.
What is the InChIKey of 4-(1,1,2,3,3-pentafluoro-4-methylpent-4-enyl)-2,6-bis(trifluoromethyl)morpholine?
The InChIKey is TXAGTPLCKDSMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F11NO/c1-5(2)9(14,15)8(13)12(22,23)24-3-6(10(16,17)18)25-7(4-24)11(19,20)21/h6-8H,1,3-4H2,2H3.
What are the key properties of 4-(1,1,2,3,3-pentafluoro-4-methylpent-4-enyl)-2,6-bis(trifluoromethyl)morpholine?
4-(1,1,2,3,3-pentafluoro-4-methylpent-4-enyl)-2,6-bis(trifluoromethyl)morpholine has a molecular weight of 395.21 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1,2,3,3-pentafluoro-4-methylpent-4-enyl)-2,6-bis(trifluoromethyl)morpholine is sourced from PubChem (CID 134384145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).