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

C12H14FNO — CID 123608468

IUPAC3-(dimethylamino)-1-(4-fluorophenyl)-2-methylprop-2-en-1-one
SMILESCC(=CN(C)C)C(=O)c1ccc(F)cc1
InChIInChI=1S/C12H14FNO/c1-9(8-14(2)3)12(15)10-4-6-11(13)7-5-10/h4-8H,1-3H3
InChIKeyQWILZOUDSZOPAK-UHFFFAOYSA-N
MW207.25 g/mol
LogP2.47
Rot. Bonds3

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

3-(dimethylamino)-1-(4-fluorophenyl)-2-methylprop-2-en-1-one (PubChem CID 123608468) has the molecular formula C12H14FNO and a molecular weight of 207.25 g/mol. Its IUPAC name is 3-(dimethylamino)-1-(4-fluorophenyl)-2-methylprop-2-en-1-one.

Molecular Properties

Compound Name3-(dimethylamino)-1-(4-fluorophenyl)-2-methylprop-2-en-1-one
PubChem CID123608468
Molecular FormulaC12H14FNO
Molecular Weight207.25 g/mol
Exact Mass207.11
IUPAC Name3-(dimethylamino)-1-(4-fluorophenyl)-2-methylprop-2-en-1-one
SMILESCC(=CN(C)C)C(=O)c1ccc(F)cc1
InChIInChI=1S/C12H14FNO/c1-9(8-14(2)3)12(15)10-4-6-11(13)7-5-10/h4-8H,1-3H3
InChIKeyQWILZOUDSZOPAK-UHFFFAOYSA-N
XLogP2.47
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 52.47
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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Related Compounds

(Z)-3-(dimethylamino)-1-(4-hydroxyphenyl)-2-methylprop-2-en-1-one
CID 170008571
(2E)-2-(dimethylaminomethylidene)-1-(4-fluorophenyl)butane-1,3-dione
CID 70568028
2-(4-fluorophenyl)-N,N-dimethylprop-1-en-1-amine
CID 174492825
6-[(E)-3-(dimethylamino)-2-methylprop-2-enoyl]-3-(4-fluorophenyl)-1,9-dimethylpyrido[2,3-b]indol-2-one
CID 66998227
2-[1-(dimethylamino)-3-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]isoindole-1,3-dione
CID 66770701
1-(4-fluorophenyl)ethanone;methanol
CID 160697688
(E)-3-(dimethylamino)-1-(4-fluorophenyl)-2-(2-methylsulfanylpyrimidin-4-yl)prop-2-en-1-one
CID 67073760
(2,4-difluorophenyl) 3-(dimethylamino)-2-methylprop-2-enoate
CID 174520339
[(E)-3-(dimethylamino)-2-(4-fluorophenyl)prop-2-enylidene]-dimethylazanium
CID 11164448
(2E)-2-(dimethylaminomethylidene)-1-(4-fluorophenyl)-4-morpholin-4-ylbutan-1-one
CID 1487673
(2E)-2-(dimethylaminomethylidene)-1-(4-fluorophenyl)-4-morpholin-4-ium-4-ylbutan-1-one
CID 6987254
(E)-3-[2-[(E)-2-aminoethenyl]phenyl]-1-(4-fluorophenyl)-2-methylprop-2-en-1-one
CID 89072024

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-1-(4-fluorophenyl)-2-methylprop-2-en-1-one?
The IUPAC name of 3-(dimethylamino)-1-(4-fluorophenyl)-2-methylprop-2-en-1-one (CID 123608468) is 3-(dimethylamino)-1-(4-fluorophenyl)-2-methylprop-2-en-1-one.
What is the SMILES notation for 3-(dimethylamino)-1-(4-fluorophenyl)-2-methylprop-2-en-1-one?
The canonical SMILES for 3-(dimethylamino)-1-(4-fluorophenyl)-2-methylprop-2-en-1-one is CC(=CN(C)C)C(=O)c1ccc(F)cc1.
What is the InChIKey of 3-(dimethylamino)-1-(4-fluorophenyl)-2-methylprop-2-en-1-one?
The InChIKey is QWILZOUDSZOPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO/c1-9(8-14(2)3)12(15)10-4-6-11(13)7-5-10/h4-8H,1-3H3.
What are the key properties of 3-(dimethylamino)-1-(4-fluorophenyl)-2-methylprop-2-en-1-one?
3-(dimethylamino)-1-(4-fluorophenyl)-2-methylprop-2-en-1-one has a molecular weight of 207.25 g/mol, XLogP of 2.47, 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)-2-methylprop-2-en-1-one is sourced from PubChem (CID 123608468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).