(E)-3-(dimethylamino)-2-(4-fluorophenoxy)prop-2-enal

C11H12FNO2 — CID 12661814

IUPAC(E)-3-(dimethylamino)-2-(4-fluorophenoxy)prop-2-enal
SMILESCN(C)/C=C(\C=O)Oc1ccc(F)cc1
InChIInChI=1S/C11H12FNO2/c1-13(2)7-11(8-14)15-10-5-3-9(12)4-6-10/h3-8H,1-2H3/b11-7+
InChIKeyPWZHFXAEAOISEW-YRNVUSSQSA-N
MW209.22 g/mol
LogP1.81
Rot. Bonds4

About (E)-3-(dimethylamino)-2-(4-fluorophenoxy)prop-2-enal

(E)-3-(dimethylamino)-2-(4-fluorophenoxy)prop-2-enal (PubChem CID 12661814) has the molecular formula C11H12FNO2 and a molecular weight of 209.22 g/mol. Its IUPAC name is (E)-3-(dimethylamino)-2-(4-fluorophenoxy)prop-2-enal.

Molecular Properties

Compound Name(E)-3-(dimethylamino)-2-(4-fluorophenoxy)prop-2-enal
PubChem CID12661814
Molecular FormulaC11H12FNO2
Molecular Weight209.22 g/mol
Exact Mass209.09
IUPAC Name(E)-3-(dimethylamino)-2-(4-fluorophenoxy)prop-2-enal
SMILESCN(C)/C=C(\C=O)Oc1ccc(F)cc1
InChIInChI=1S/C11H12FNO2/c1-13(2)7-11(8-14)15-10-5-3-9(12)4-6-10/h3-8H,1-2H3/b11-7+
InChIKeyPWZHFXAEAOISEW-YRNVUSSQSA-N
XLogP1.81
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.22
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(dimethylamino)-2-(4-fluorophenoxy)prop-2-enal?
The IUPAC name of (E)-3-(dimethylamino)-2-(4-fluorophenoxy)prop-2-enal (CID 12661814) is (E)-3-(dimethylamino)-2-(4-fluorophenoxy)prop-2-enal.
What is the SMILES notation for (E)-3-(dimethylamino)-2-(4-fluorophenoxy)prop-2-enal?
The canonical SMILES for (E)-3-(dimethylamino)-2-(4-fluorophenoxy)prop-2-enal is CN(C)/C=C(\C=O)Oc1ccc(F)cc1.
What is the InChIKey of (E)-3-(dimethylamino)-2-(4-fluorophenoxy)prop-2-enal?
The InChIKey is PWZHFXAEAOISEW-YRNVUSSQSA-N. The full InChI is InChI=1S/C11H12FNO2/c1-13(2)7-11(8-14)15-10-5-3-9(12)4-6-10/h3-8H,1-2H3/b11-7+.
What are the key properties of (E)-3-(dimethylamino)-2-(4-fluorophenoxy)prop-2-enal?
(E)-3-(dimethylamino)-2-(4-fluorophenoxy)prop-2-enal has a molecular weight of 209.22 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(dimethylamino)-2-(4-fluorophenoxy)prop-2-enal is sourced from PubChem (CID 12661814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).