4-(3,3,3-trifluoro-2-methylprop-1-enylidene)morpholin-4-ium

C8H11F3NO+ — CID 22964138

IUPAC4-(3,3,3-trifluoro-2-methylprop-1-enylidene)morpholin-4-ium
SMILESCC(=C=[N+]1CCOCC1)C(F)(F)F
InChIInChI=1S/C8H11F3NO/c1-7(8(9,10)11)6-12-2-4-13-5-3-12/h2-5H2,1H3/q+1
InChIKeyRWMDVSZAERVTDT-UHFFFAOYSA-N
MW194.18 g/mol
LogP1.21
Rot. Bonds

About 4-(3,3,3-trifluoro-2-methylprop-1-enylidene)morpholin-4-ium

4-(3,3,3-trifluoro-2-methylprop-1-enylidene)morpholin-4-ium (PubChem CID 22964138) has the molecular formula C8H11F3NO+ and a molecular weight of 194.18 g/mol. Its IUPAC name is 4-(3,3,3-trifluoro-2-methylprop-1-enylidene)morpholin-4-ium.

Molecular Properties

Compound Name4-(3,3,3-trifluoro-2-methylprop-1-enylidene)morpholin-4-ium
PubChem CID22964138
Molecular FormulaC8H11F3NO+
Molecular Weight194.18 g/mol
Exact Mass194.08
IUPAC Name4-(3,3,3-trifluoro-2-methylprop-1-enylidene)morpholin-4-ium
SMILESCC(=C=[N+]1CCOCC1)C(F)(F)F
InChIInChI=1S/C8H11F3NO/c1-7(8(9,10)11)6-12-2-4-13-5-3-12/h2-5H2,1H3/q+1
InChIKeyRWMDVSZAERVTDT-UHFFFAOYSA-N
XLogP1.21
TPSA12.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.18
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3,3,3-trifluoro-2-methylprop-1-enylidene)morpholin-4-ium?
The IUPAC name of 4-(3,3,3-trifluoro-2-methylprop-1-enylidene)morpholin-4-ium (CID 22964138) is 4-(3,3,3-trifluoro-2-methylprop-1-enylidene)morpholin-4-ium.
What is the SMILES notation for 4-(3,3,3-trifluoro-2-methylprop-1-enylidene)morpholin-4-ium?
The canonical SMILES for 4-(3,3,3-trifluoro-2-methylprop-1-enylidene)morpholin-4-ium is CC(=C=[N+]1CCOCC1)C(F)(F)F.
What is the InChIKey of 4-(3,3,3-trifluoro-2-methylprop-1-enylidene)morpholin-4-ium?
The InChIKey is RWMDVSZAERVTDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3NO/c1-7(8(9,10)11)6-12-2-4-13-5-3-12/h2-5H2,1H3/q+1.
What are the key properties of 4-(3,3,3-trifluoro-2-methylprop-1-enylidene)morpholin-4-ium?
4-(3,3,3-trifluoro-2-methylprop-1-enylidene)morpholin-4-ium has a molecular weight of 194.18 g/mol, XLogP of 1.21, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3,3-trifluoro-2-methylprop-1-enylidene)morpholin-4-ium is sourced from PubChem (CID 22964138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).