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

C12H13FO — CID 130901661

IUPAC1-(3-fluoro-2-methylphenyl)-3-methylbut-3-en-1-one
SMILESC=C(C)CC(=O)c1cccc(F)c1C
InChIInChI=1S/C12H13FO/c1-8(2)7-12(14)10-5-4-6-11(13)9(10)3/h4-6H,1,7H2,2-3H3
InChIKeyBUOFNLVFRBZGCG-UHFFFAOYSA-N
MW192.23 g/mol
LogP3.28
Rot. Bonds3

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

1-(3-fluoro-2-methylphenyl)-3-methylbut-3-en-1-one (PubChem CID 130901661) has the molecular formula C12H13FO and a molecular weight of 192.23 g/mol. Its IUPAC name is 1-(3-fluoro-2-methylphenyl)-3-methylbut-3-en-1-one.

Molecular Properties

Compound Name1-(3-fluoro-2-methylphenyl)-3-methylbut-3-en-1-one
PubChem CID130901661
Molecular FormulaC12H13FO
Molecular Weight192.23 g/mol
Exact Mass192.10
IUPAC Name1-(3-fluoro-2-methylphenyl)-3-methylbut-3-en-1-one
SMILESC=C(C)CC(=O)c1cccc(F)c1C
InChIInChI=1S/C12H13FO/c1-8(2)7-12(14)10-5-4-6-11(13)9(10)3/h4-6H,1,7H2,2-3H3
InChIKeyBUOFNLVFRBZGCG-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'}

Analyze 1-(3-fluoro-2-methylphenyl)-3-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

1-(2,6-difluorophenyl)-3-methylbut-3-en-1-one
CID 79522478
1-(3-chloro-2-fluorophenyl)-3-methylbut-3-en-1-one
CID 79178675
1-(2-fluoro-4-methylphenyl)-3-methylbut-3-en-1-one
CID 115780535
1-(2,5-difluorophenyl)-3-methylbut-3-en-1-one
CID 79177351
1-(3-fluoro-2-methylphenyl)-3-phenylpropan-1-one
CID 146006893
1-(3-fluoro-2-methylphenyl)prop-2-en-1-one
CID 131009168
1-(2-fluorophenyl)butane-1,3-dione
CID 15169784
2,2-dichloro-1-(3-fluoro-2-methylphenyl)ethanone
CID 130758399
N-(2-chloropropyl)-3-fluoro-2-methylbenzamide
CID 131197905
2-[ethyl-(3-fluoro-2-methylbenzoyl)amino]acetic acid
CID 122107483
1-(2-chloro-4-fluorophenyl)-3-methylbut-3-en-1-one
CID 79178672
2-(2,6-difluorophenyl)-N-(2-methylprop-2-enyl)acetamide
CID 114618657

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-2-methylphenyl)-3-methylbut-3-en-1-one?
The IUPAC name of 1-(3-fluoro-2-methylphenyl)-3-methylbut-3-en-1-one (CID 130901661) is 1-(3-fluoro-2-methylphenyl)-3-methylbut-3-en-1-one.
What is the SMILES notation for 1-(3-fluoro-2-methylphenyl)-3-methylbut-3-en-1-one?
The canonical SMILES for 1-(3-fluoro-2-methylphenyl)-3-methylbut-3-en-1-one is C=C(C)CC(=O)c1cccc(F)c1C.
What is the InChIKey of 1-(3-fluoro-2-methylphenyl)-3-methylbut-3-en-1-one?
The InChIKey is BUOFNLVFRBZGCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO/c1-8(2)7-12(14)10-5-4-6-11(13)9(10)3/h4-6H,1,7H2,2-3H3.
What are the key properties of 1-(3-fluoro-2-methylphenyl)-3-methylbut-3-en-1-one?
1-(3-fluoro-2-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-(3-fluoro-2-methylphenyl)-3-methylbut-3-en-1-one is sourced from PubChem (CID 130901661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).