1-(4-fluorophenyl)-2-methylbut-3-en-1-one

C11H11FO — CID 10954084

IUPAC1-(4-fluorophenyl)-2-methylbut-3-en-1-one
SMILESC=CC(C)C(=O)c1ccc(F)cc1
InChIInChI=1S/C11H11FO/c1-3-8(2)11(13)9-4-6-10(12)7-5-9/h3-8H,1H2,2H3
InChIKeyUNSZYLVFLGTUHI-UHFFFAOYSA-N
MW178.21 g/mol
LogP2.83
Rot. Bonds3

About 1-(4-fluorophenyl)-2-methylbut-3-en-1-one

1-(4-fluorophenyl)-2-methylbut-3-en-1-one (PubChem CID 10954084) has the molecular formula C11H11FO and a molecular weight of 178.21 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-methylbut-3-en-1-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2-methylbut-3-en-1-one
PubChem CID10954084
Molecular FormulaC11H11FO
Molecular Weight178.21 g/mol
Exact Mass178.08
IUPAC Name1-(4-fluorophenyl)-2-methylbut-3-en-1-one
SMILESC=CC(C)C(=O)c1ccc(F)cc1
InChIInChI=1S/C11H11FO/c1-3-8(2)11(13)9-4-6-10(12)7-5-9/h3-8H,1H2,2H3
InChIKeyUNSZYLVFLGTUHI-UHFFFAOYSA-N
XLogP2.83
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.21
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-(4-fluorophenyl)-2-methylbut-3-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-1-(4-chlorophenyl)-2-methylbut-3-en-1-one
CID 145155044
1-fluoro-4-(3-methylpenta-1,4-dien-2-yl)benzene
CID 86259242
(2S)-1-(4-fluorophenyl)-2,3-dimethylbutan-1-one
CID 143361678
1-(4-fluorophenyl)-2-methylpropan-1-one;sulfur dioxide
CID 158795498
1,3-bis(4-fluorophenyl)-3-hydroxy-2-methylpropan-1-one
CID 75056323
2-azido-1-(4-fluorophenyl)propan-1-one
CID 15889768
(2S)-2-amino-1-(4-fluorophenyl)butan-1-one
CID 6940476
2-tert-butylsulfinyl-1-(4-fluorophenyl)propan-1-one
CID 64638472
2-amino-1-(4-fluorophenyl)-3-methylbutan-1-one;hydrochloride
CID 174290426
4-fluoro-N-pent-4-en-2-ylbenzamide
CID 115631330
1-(4-fluorophenyl)-2-methylpentane-1,4-dione
CID 64720461
(E)-1-(4-fluorophenyl)-4-methylpent-2-en-1-one
CID 14300275

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-2-methylbut-3-en-1-one?
The IUPAC name of 1-(4-fluorophenyl)-2-methylbut-3-en-1-one (CID 10954084) is 1-(4-fluorophenyl)-2-methylbut-3-en-1-one.
What is the SMILES notation for 1-(4-fluorophenyl)-2-methylbut-3-en-1-one?
The canonical SMILES for 1-(4-fluorophenyl)-2-methylbut-3-en-1-one is C=CC(C)C(=O)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-2-methylbut-3-en-1-one?
The InChIKey is UNSZYLVFLGTUHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FO/c1-3-8(2)11(13)9-4-6-10(12)7-5-9/h3-8H,1H2,2H3.
What are the key properties of 1-(4-fluorophenyl)-2-methylbut-3-en-1-one?
1-(4-fluorophenyl)-2-methylbut-3-en-1-one has a molecular weight of 178.21 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2-methylbut-3-en-1-one is sourced from PubChem (CID 10954084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).