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

C11H12FNO2 — CID 85442880

IUPAC3-(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
InChIKeyPWZHFXAEAOISEW-UHFFFAOYSA-N
MW209.22 g/mol
LogP1.81
Rot. Bonds4

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

3-(dimethylamino)-2-(4-fluorophenoxy)prop-2-enal (PubChem CID 85442880) has the molecular formula C11H12FNO2 and a molecular weight of 209.22 g/mol. Its IUPAC name is 3-(dimethylamino)-2-(4-fluorophenoxy)prop-2-enal.

Molecular Properties

Compound Name3-(dimethylamino)-2-(4-fluorophenoxy)prop-2-enal
PubChem CID85442880
Molecular FormulaC11H12FNO2
Molecular Weight209.22 g/mol
Exact Mass209.09
IUPAC Name3-(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
InChIKeyPWZHFXAEAOISEW-UHFFFAOYSA-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 3-(dimethylamino)-2-(4-fluorophenoxy)prop-2-enal?
The IUPAC name of 3-(dimethylamino)-2-(4-fluorophenoxy)prop-2-enal (CID 85442880) is 3-(dimethylamino)-2-(4-fluorophenoxy)prop-2-enal.
What is the SMILES notation for 3-(dimethylamino)-2-(4-fluorophenoxy)prop-2-enal?
The canonical SMILES for 3-(dimethylamino)-2-(4-fluorophenoxy)prop-2-enal is CN(C)C=C(C=O)Oc1ccc(F)cc1.
What is the InChIKey of 3-(dimethylamino)-2-(4-fluorophenoxy)prop-2-enal?
The InChIKey is PWZHFXAEAOISEW-UHFFFAOYSA-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.
What are the key properties of 3-(dimethylamino)-2-(4-fluorophenoxy)prop-2-enal?
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 3-(dimethylamino)-2-(4-fluorophenoxy)prop-2-enal is sourced from PubChem (CID 85442880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).