(2E)-2-(dimethylaminomethylidene)-1-(4-fluorophenyl)-4-morpholin-4-ium-4-ylbutan-1-one

C17H24FN2O2+ — CID 6987254

IUPAC(2E)-2-(dimethylaminomethylidene)-1-(4-fluorophenyl)-4-morpholin-4-ium-4-ylbutan-1-one
SMILESCN(C)/C=C(\CC[NH+]1CCOCC1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C17H23FN2O2/c1-19(2)13-15(7-8-20-9-11-22-12-10-20)17(21)14-3-5-16(18)6-4-14/h3-6,13H,7-12H2,1-2H3/p+1/b15-13+
InChIKeyAMAJYILTJLYZEQ-FYWRMAATSA-O
MW307.39 g/mol
LogP0.76
Rot. Bonds6

About (2E)-2-(dimethylaminomethylidene)-1-(4-fluorophenyl)-4-morpholin-4-ium-4-ylbutan-1-one

(2E)-2-(dimethylaminomethylidene)-1-(4-fluorophenyl)-4-morpholin-4-ium-4-ylbutan-1-one (PubChem CID 6987254) has the molecular formula C17H24FN2O2+ and a molecular weight of 307.39 g/mol. Its IUPAC name is (2E)-2-(dimethylaminomethylidene)-1-(4-fluorophenyl)-4-morpholin-4-ium-4-ylbutan-1-one.

Molecular Properties

Compound Name(2E)-2-(dimethylaminomethylidene)-1-(4-fluorophenyl)-4-morpholin-4-ium-4-ylbutan-1-one
PubChem CID6987254
Molecular FormulaC17H24FN2O2+
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name(2E)-2-(dimethylaminomethylidene)-1-(4-fluorophenyl)-4-morpholin-4-ium-4-ylbutan-1-one
SMILESCN(C)/C=C(\CC[NH+]1CCOCC1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C17H23FN2O2/c1-19(2)13-15(7-8-20-9-11-22-12-10-20)17(21)14-3-5-16(18)6-4-14/h3-6,13H,7-12H2,1-2H3/p+1/b15-13+
InChIKeyAMAJYILTJLYZEQ-FYWRMAATSA-O
XLogP0.76
TPSA33.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-(dimethylaminomethylidene)-1-(4-fluorophenyl)-4-morpholin-4-ium-4-ylbutan-1-one?
The IUPAC name of (2E)-2-(dimethylaminomethylidene)-1-(4-fluorophenyl)-4-morpholin-4-ium-4-ylbutan-1-one (CID 6987254) is (2E)-2-(dimethylaminomethylidene)-1-(4-fluorophenyl)-4-morpholin-4-ium-4-ylbutan-1-one.
What is the SMILES notation for (2E)-2-(dimethylaminomethylidene)-1-(4-fluorophenyl)-4-morpholin-4-ium-4-ylbutan-1-one?
The canonical SMILES for (2E)-2-(dimethylaminomethylidene)-1-(4-fluorophenyl)-4-morpholin-4-ium-4-ylbutan-1-one is CN(C)/C=C(\CC[NH+]1CCOCC1)C(=O)c1ccc(F)cc1.
What is the InChIKey of (2E)-2-(dimethylaminomethylidene)-1-(4-fluorophenyl)-4-morpholin-4-ium-4-ylbutan-1-one?
The InChIKey is AMAJYILTJLYZEQ-FYWRMAATSA-O. The full InChI is InChI=1S/C17H23FN2O2/c1-19(2)13-15(7-8-20-9-11-22-12-10-20)17(21)14-3-5-16(18)6-4-14/h3-6,13H,7-12H2,1-2H3/p+1/b15-13+.
What are the key properties of (2E)-2-(dimethylaminomethylidene)-1-(4-fluorophenyl)-4-morpholin-4-ium-4-ylbutan-1-one?
(2E)-2-(dimethylaminomethylidene)-1-(4-fluorophenyl)-4-morpholin-4-ium-4-ylbutan-1-one has a molecular weight of 307.39 g/mol, XLogP of 0.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(dimethylaminomethylidene)-1-(4-fluorophenyl)-4-morpholin-4-ium-4-ylbutan-1-one is sourced from PubChem (CID 6987254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).