1-(2-fluoro-4-methylphenyl)-3-methylbut-3-en-1-one

C12H13FO — CID 115780535

IUPAC1-(2-fluoro-4-methylphenyl)-3-methylbut-3-en-1-one
SMILESC=C(C)CC(=O)c1ccc(C)cc1F
InChIInChI=1S/C12H13FO/c1-8(2)6-12(14)10-5-4-9(3)7-11(10)13/h4-5,7H,1,6H2,2-3H3
InChIKeyIGPLSIARBIJPMJ-UHFFFAOYSA-N
MW192.23 g/mol
LogP3.28
Rot. Bonds3

About 1-(2-fluoro-4-methylphenyl)-3-methylbut-3-en-1-one

1-(2-fluoro-4-methylphenyl)-3-methylbut-3-en-1-one (PubChem CID 115780535) has the molecular formula C12H13FO and a molecular weight of 192.23 g/mol. Its IUPAC name is 1-(2-fluoro-4-methylphenyl)-3-methylbut-3-en-1-one.

Molecular Properties

Compound Name1-(2-fluoro-4-methylphenyl)-3-methylbut-3-en-1-one
PubChem CID115780535
Molecular FormulaC12H13FO
Molecular Weight192.23 g/mol
Exact Mass192.10
IUPAC Name1-(2-fluoro-4-methylphenyl)-3-methylbut-3-en-1-one
SMILESC=C(C)CC(=O)c1ccc(C)cc1F
InChIInChI=1S/C12H13FO/c1-8(2)6-12(14)10-5-4-9(3)7-11(10)13/h4-5,7H,1,6H2,2-3H3
InChIKeyIGPLSIARBIJPMJ-UHFFFAOYSA-N
XLogP3.28
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.23
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-amino-1-(2-fluoro-4-methylphenyl)ethanone
CID 59233227
1-(2-fluoro-4-methylphenyl)butan-1-one
CID 83957348
1-(2,5-difluorophenyl)-3-methylbut-3-en-1-one
CID 79177351
1-(3-fluoro-2-methylphenyl)-3-methylbut-3-en-1-one
CID 130901661
1-(2-chloro-4-fluorophenyl)-3-methylbut-3-en-1-one
CID 79178672
2-(2,6-dimethylphenyl)-1-(2-fluoro-4-methylphenyl)ethanone
CID 115792574
1-(2-fluoro-4-methylphenyl)octan-1-one
CID 114966540
5-bromo-1-(2-fluoro-4-methylphenyl)pentan-1-one
CID 146010026
1-(2-fluoro-5-methylphenyl)-2-methylprop-2-en-1-one
CID 115781038
1-(2-fluoro-4-methylphenyl)-2-(4-fluoro-2-methylphenyl)ethanone
CID 115812673
3-cyclopropyl-1-(2-fluoro-4-methylphenyl)propan-1-one
CID 114978262
1-(2-fluoro-4-methylphenyl)-3-methylbut-2-en-1-one
CID 115780792

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-4-methylphenyl)-3-methylbut-3-en-1-one?
The IUPAC name of 1-(2-fluoro-4-methylphenyl)-3-methylbut-3-en-1-one (CID 115780535) is 1-(2-fluoro-4-methylphenyl)-3-methylbut-3-en-1-one.
What is the SMILES notation for 1-(2-fluoro-4-methylphenyl)-3-methylbut-3-en-1-one?
The canonical SMILES for 1-(2-fluoro-4-methylphenyl)-3-methylbut-3-en-1-one is C=C(C)CC(=O)c1ccc(C)cc1F.
What is the InChIKey of 1-(2-fluoro-4-methylphenyl)-3-methylbut-3-en-1-one?
The InChIKey is IGPLSIARBIJPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO/c1-8(2)6-12(14)10-5-4-9(3)7-11(10)13/h4-5,7H,1,6H2,2-3H3.
What are the key properties of 1-(2-fluoro-4-methylphenyl)-3-methylbut-3-en-1-one?
1-(2-fluoro-4-methylphenyl)-3-methylbut-3-en-1-one has a molecular weight of 192.23 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-4-methylphenyl)-3-methylbut-3-en-1-one is sourced from PubChem (CID 115780535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).