1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-4,4-dimethylpentan-1-one

C16H19FO2 — CID 105093299

IUPAC1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-4,4-dimethylpentan-1-one
SMILESCc1c(C(=O)CCC(C)(C)C)oc2ccc(F)cc12
InChIInChI=1S/C16H19FO2/c1-10-12-9-11(17)5-6-14(12)19-15(10)13(18)7-8-16(2,3)4/h5-6,9H,7-8H2,1-4H3
InChIKeyYHTNJXDAYVFLIZ-UHFFFAOYSA-N
MW262.32 g/mol
LogP4.89
Rot. Bonds3

About 1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-4,4-dimethylpentan-1-one

1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-4,4-dimethylpentan-1-one (PubChem CID 105093299) has the molecular formula C16H19FO2 and a molecular weight of 262.32 g/mol. Its IUPAC name is 1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-4,4-dimethylpentan-1-one.

Molecular Properties

Compound Name1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-4,4-dimethylpentan-1-one
PubChem CID105093299
Molecular FormulaC16H19FO2
Molecular Weight262.32 g/mol
Exact Mass262.14
IUPAC Name1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-4,4-dimethylpentan-1-one
SMILESCc1c(C(=O)CCC(C)(C)C)oc2ccc(F)cc12
InChIInChI=1S/C16H19FO2/c1-10-12-9-11(17)5-6-14(12)19-15(10)13(18)7-8-16(2,3)4/h5-6,9H,7-8H2,1-4H3
InChIKeyYHTNJXDAYVFLIZ-UHFFFAOYSA-N
XLogP4.89
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.32
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylprop-2-en-1-one
CID 105112935
(2,5-difluorophenyl)-(5-fluoro-3-methyl-1-benzofuran-2-yl)methanone
CID 112723135
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
2-(3-bromothiophen-2-yl)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethanone
CID 105092745
1-(5-hydroxy-3-methyl-1-benzofuran-2-yl)butan-1-one
CID 86140540
(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
N-ethoxy-5-fluoro-3-methyl-1-benzofuran-2-carboxamide
CID 18169026
1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-(1-methyltriazol-4-yl)ethanone
CID 107062804
N-(2-ethyl-2-hydroxybutyl)-5-fluoro-3-methyl-1-benzofuran-2-carboxamide
CID 65112503
ethyl 2-[(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)amino]acetate
CID 47257353

Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-4,4-dimethylpentan-1-one?
The IUPAC name of 1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-4,4-dimethylpentan-1-one (CID 105093299) is 1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-4,4-dimethylpentan-1-one.
What is the SMILES notation for 1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-4,4-dimethylpentan-1-one?
The canonical SMILES for 1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-4,4-dimethylpentan-1-one is Cc1c(C(=O)CCC(C)(C)C)oc2ccc(F)cc12.
What is the InChIKey of 1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-4,4-dimethylpentan-1-one?
The InChIKey is YHTNJXDAYVFLIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FO2/c1-10-12-9-11(17)5-6-14(12)19-15(10)13(18)7-8-16(2,3)4/h5-6,9H,7-8H2,1-4H3.
What are the key properties of 1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-4,4-dimethylpentan-1-one?
1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-4,4-dimethylpentan-1-one has a molecular weight of 262.32 g/mol, XLogP of 4.89, 3 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)-4,4-dimethylpentan-1-one is sourced from PubChem (CID 105093299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).