3-(dimethylamino)-1-(4-fluorophenyl)prop-2-en-1-one

C11H12FNO — CID 600539

IUPAC3-(dimethylamino)-1-(4-fluorophenyl)prop-2-en-1-one
SMILESCN(C)C=CC(=O)c1ccc(F)cc1
InChIInChI=1S/C11H12FNO/c1-13(2)8-7-11(14)9-3-5-10(12)6-4-9/h3-8H,1-2H3
InChIKeyGTJNUCRUOWBWEW-UHFFFAOYSA-N
MW193.22 g/mol
LogP2.08
Rot. Bonds3

About 3-(dimethylamino)-1-(4-fluorophenyl)prop-2-en-1-one

3-(dimethylamino)-1-(4-fluorophenyl)prop-2-en-1-one (PubChem CID 600539) has the molecular formula C11H12FNO and a molecular weight of 193.22 g/mol. Its IUPAC name is 3-(dimethylamino)-1-(4-fluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(dimethylamino)-1-(4-fluorophenyl)prop-2-en-1-one
PubChem CID600539
Molecular FormulaC11H12FNO
Molecular Weight193.22 g/mol
Exact Mass193.09
IUPAC Name3-(dimethylamino)-1-(4-fluorophenyl)prop-2-en-1-one
SMILESCN(C)C=CC(=O)c1ccc(F)cc1
InChIInChI=1S/C11H12FNO/c1-13(2)8-7-11(14)9-3-5-10(12)6-4-9/h3-8H,1-2H3
InChIKeyGTJNUCRUOWBWEW-UHFFFAOYSA-N
XLogP2.08
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.22
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-(dimethylamino)-1-(4-fluorophenyl)prop-2-en-1-one?
The IUPAC name of 3-(dimethylamino)-1-(4-fluorophenyl)prop-2-en-1-one (CID 600539) is 3-(dimethylamino)-1-(4-fluorophenyl)prop-2-en-1-one.
What is the SMILES notation for 3-(dimethylamino)-1-(4-fluorophenyl)prop-2-en-1-one?
The canonical SMILES for 3-(dimethylamino)-1-(4-fluorophenyl)prop-2-en-1-one is CN(C)C=CC(=O)c1ccc(F)cc1.
What is the InChIKey of 3-(dimethylamino)-1-(4-fluorophenyl)prop-2-en-1-one?
The InChIKey is GTJNUCRUOWBWEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO/c1-13(2)8-7-11(14)9-3-5-10(12)6-4-9/h3-8H,1-2H3.
What are the key properties of 3-(dimethylamino)-1-(4-fluorophenyl)prop-2-en-1-one?
3-(dimethylamino)-1-(4-fluorophenyl)prop-2-en-1-one has a molecular weight of 193.22 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-1-(4-fluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 600539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).