(E)-2-[[(Z)-3-dimethylazaniumylidene-1-(4-fluorophenyl)prop-1-enyl]-methylamino]-1-ethoxyethenolate

C16H21FN2O2 — CID 10469582

IUPAC(E)-2-[[(Z)-3-dimethylazaniumylidene-1-(4-fluorophenyl)prop-1-enyl]-methylamino]-1-ethoxyethenolate
SMILESCCO/C([O-])=C/N(C)/C(=C\C=[N+](C)C)c1ccc(F)cc1
InChIInChI=1S/C16H21FN2O2/c1-5-21-16(20)12-19(4)15(10-11-18(2)3)13-6-8-14(17)9-7-13/h6-12H,5H2,1-4H3/b16-12+
InChIKeyCFGZSZXTBLTJTC-FOWTUZBSSA-N
MW292.35 g/mol
LogP1.64
Rot. Bonds6

About (E)-2-[[(Z)-3-dimethylazaniumylidene-1-(4-fluorophenyl)prop-1-enyl]-methylamino]-1-ethoxyethenolate

(E)-2-[[(Z)-3-dimethylazaniumylidene-1-(4-fluorophenyl)prop-1-enyl]-methylamino]-1-ethoxyethenolate (PubChem CID 10469582) has the molecular formula C16H21FN2O2 and a molecular weight of 292.35 g/mol. Its IUPAC name is (E)-2-[[(Z)-3-dimethylazaniumylidene-1-(4-fluorophenyl)prop-1-enyl]-methylamino]-1-ethoxyethenolate.

Molecular Properties

Compound Name(E)-2-[[(Z)-3-dimethylazaniumylidene-1-(4-fluorophenyl)prop-1-enyl]-methylamino]-1-ethoxyethenolate
PubChem CID10469582
Molecular FormulaC16H21FN2O2
Molecular Weight292.35 g/mol
Exact Mass292.16
IUPAC Name(E)-2-[[(Z)-3-dimethylazaniumylidene-1-(4-fluorophenyl)prop-1-enyl]-methylamino]-1-ethoxyethenolate
SMILESCCO/C([O-])=C/N(C)/C(=C\C=[N+](C)C)c1ccc(F)cc1
InChIInChI=1S/C16H21FN2O2/c1-5-21-16(20)12-19(4)15(10-11-18(2)3)13-6-8-14(17)9-7-13/h6-12H,5H2,1-4H3/b16-12+
InChIKeyCFGZSZXTBLTJTC-FOWTUZBSSA-N
XLogP1.64
TPSA38.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-[[(Z)-3-dimethylazaniumylidene-1-(4-fluorophenyl)prop-1-enyl]-methylamino]-1-ethoxyethenolate?
The IUPAC name of (E)-2-[[(Z)-3-dimethylazaniumylidene-1-(4-fluorophenyl)prop-1-enyl]-methylamino]-1-ethoxyethenolate (CID 10469582) is (E)-2-[[(Z)-3-dimethylazaniumylidene-1-(4-fluorophenyl)prop-1-enyl]-methylamino]-1-ethoxyethenolate.
What is the SMILES notation for (E)-2-[[(Z)-3-dimethylazaniumylidene-1-(4-fluorophenyl)prop-1-enyl]-methylamino]-1-ethoxyethenolate?
The canonical SMILES for (E)-2-[[(Z)-3-dimethylazaniumylidene-1-(4-fluorophenyl)prop-1-enyl]-methylamino]-1-ethoxyethenolate is CCO/C([O-])=C/N(C)/C(=C\C=[N+](C)C)c1ccc(F)cc1.
What is the InChIKey of (E)-2-[[(Z)-3-dimethylazaniumylidene-1-(4-fluorophenyl)prop-1-enyl]-methylamino]-1-ethoxyethenolate?
The InChIKey is CFGZSZXTBLTJTC-FOWTUZBSSA-N. The full InChI is InChI=1S/C16H21FN2O2/c1-5-21-16(20)12-19(4)15(10-11-18(2)3)13-6-8-14(17)9-7-13/h6-12H,5H2,1-4H3/b16-12+.
What are the key properties of (E)-2-[[(Z)-3-dimethylazaniumylidene-1-(4-fluorophenyl)prop-1-enyl]-methylamino]-1-ethoxyethenolate?
(E)-2-[[(Z)-3-dimethylazaniumylidene-1-(4-fluorophenyl)prop-1-enyl]-methylamino]-1-ethoxyethenolate has a molecular weight of 292.35 g/mol, XLogP of 1.64, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[[(Z)-3-dimethylazaniumylidene-1-(4-fluorophenyl)prop-1-enyl]-methylamino]-1-ethoxyethenolate is sourced from PubChem (CID 10469582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).