1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylprop-2-en-1-one

C13H11FO2 — CID 105112935

IUPAC1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)c1oc2ccc(F)cc2c1C
InChIInChI=1S/C13H11FO2/c1-7(2)12(15)13-8(3)10-6-9(14)4-5-11(10)16-13/h4-6H,1H2,2-3H3
InChIKeySEOOBXKOHRBFPQ-UHFFFAOYSA-N
MW218.23 g/mol
LogP3.64
Rot. Bonds2

About 1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylprop-2-en-1-one

1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylprop-2-en-1-one (PubChem CID 105112935) has the molecular formula C13H11FO2 and a molecular weight of 218.23 g/mol. Its IUPAC name is 1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylprop-2-en-1-one.

Molecular Properties

Compound Name1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylprop-2-en-1-one
PubChem CID105112935
Molecular FormulaC13H11FO2
Molecular Weight218.23 g/mol
Exact Mass218.07
IUPAC Name1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)c1oc2ccc(F)cc2c1C
InChIInChI=1S/C13H11FO2/c1-7(2)12(15)13-8(3)10-6-9(14)4-5-11(10)16-13/h4-6H,1H2,2-3H3
InChIKeySEOOBXKOHRBFPQ-UHFFFAOYSA-N
XLogP3.64
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.23
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylprop-2-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

(2,5-difluorophenyl)-(5-fluoro-3-methyl-1-benzofuran-2-yl)methanone
CID 112723135
(5-fluoro-3-methyl-1-benzofuran-2-yl)-(4-iodophenyl)methanone
CID 103606798
(3,4-dimethylphenyl)-(5-fluoro-3-methyl-1-benzofuran-2-yl)methanone
CID 112723127
(5-fluoro-3-methyl-1-benzofuran-2-yl)-(5-methyl-3-pyridinyl)methanone
CID 105122775
(5-fluoro-3-methyl-1-benzofuran-2-yl)-(5-methylthiophen-2-yl)methanone
CID 112723138
1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-4,4-dimethylpentan-1-one
CID 105093299
(2,5-dichlorophenyl)-(5-fluoro-3-methyl-1-benzofuran-2-yl)methanone
CID 78907025
2-[(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)-methylamino]acetic acid
CID 43241803
1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpentan-1-one
CID 107891205
1-(5-fluoro-3-hydroxy-1-benzofuran-2-yl)ethanone
CID 82372665
N-ethoxy-5-fluoro-3-methyl-1-benzofuran-2-carboxamide
CID 18169026
1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylprop-2-en-1-ol
CID 105110464

Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylprop-2-en-1-one?
The IUPAC name of 1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylprop-2-en-1-one (CID 105112935) is 1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylprop-2-en-1-one.
What is the SMILES notation for 1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylprop-2-en-1-one?
The canonical SMILES for 1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylprop-2-en-1-one is C=C(C)C(=O)c1oc2ccc(F)cc2c1C.
What is the InChIKey of 1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylprop-2-en-1-one?
The InChIKey is SEOOBXKOHRBFPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FO2/c1-7(2)12(15)13-8(3)10-6-9(14)4-5-11(10)16-13/h4-6H,1H2,2-3H3.
What are the key properties of 1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylprop-2-en-1-one?
1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylprop-2-en-1-one has a molecular weight of 218.23 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylprop-2-en-1-one is sourced from PubChem (CID 105112935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).