1-(5-fluoro-3-methyl-1-benzofuran-2-yl)but-3-en-1-ol

C13H13FO2 — CID 105081653

IUPAC1-(5-fluoro-3-methyl-1-benzofuran-2-yl)but-3-en-1-ol
SMILESC=CCC(O)c1oc2ccc(F)cc2c1C
InChIInChI=1S/C13H13FO2/c1-3-4-11(15)13-8(2)10-7-9(14)5-6-12(10)16-13/h3,5-7,11,15H,1,4H2,2H3
InChIKeyPTFNSQGDVKOHQK-UHFFFAOYSA-N
MW220.24 g/mol
LogP3.49
Rot. Bonds3

About 1-(5-fluoro-3-methyl-1-benzofuran-2-yl)but-3-en-1-ol

1-(5-fluoro-3-methyl-1-benzofuran-2-yl)but-3-en-1-ol (PubChem CID 105081653) has the molecular formula C13H13FO2 and a molecular weight of 220.24 g/mol. Its IUPAC name is 1-(5-fluoro-3-methyl-1-benzofuran-2-yl)but-3-en-1-ol.

Molecular Properties

Compound Name1-(5-fluoro-3-methyl-1-benzofuran-2-yl)but-3-en-1-ol
PubChem CID105081653
Molecular FormulaC13H13FO2
Molecular Weight220.24 g/mol
Exact Mass220.09
IUPAC Name1-(5-fluoro-3-methyl-1-benzofuran-2-yl)but-3-en-1-ol
SMILESC=CCC(O)c1oc2ccc(F)cc2c1C
InChIInChI=1S/C13H13FO2/c1-3-4-11(15)13-8(2)10-7-9(14)5-6-12(10)16-13/h3,5-7,11,15H,1,4H2,2H3
InChIKeyPTFNSQGDVKOHQK-UHFFFAOYSA-N
XLogP3.49
TPSA33.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.24
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-4-methylpent-4-en-1-ol
CID 105127366
1-(5-fluoro-3-methyl-1-benzofuran-2-yl)pent-3-yn-1-ol
CID 105082433
1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-(2-methylphenyl)ethanol
CID 105078061
1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylprop-2-en-1-ol
CID 105110464
1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-propoxyethanol
CID 105111899
1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-(furan-2-yl)ethanol
CID 105122935
2-(3-chlorophenyl)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethanol
CID 105076751
(3,5-dimethylphenyl)-(5-fluoro-3-methyl-1-benzofuran-2-yl)methanol
CID 105079226
cyclohexyl-(5-fluoro-3-methyl-1-benzofuran-2-yl)methanol
CID 66777937
1-(5-fluoro-1-benzofuran-2-yl)but-3-en-1-ol
CID 114727304
1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-(1-methyltriazol-4-yl)ethanol
CID 107065682
2-(3-chloro-4-pyridinyl)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethanol
CID 105105511

Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-3-methyl-1-benzofuran-2-yl)but-3-en-1-ol?
The IUPAC name of 1-(5-fluoro-3-methyl-1-benzofuran-2-yl)but-3-en-1-ol (CID 105081653) is 1-(5-fluoro-3-methyl-1-benzofuran-2-yl)but-3-en-1-ol.
What is the SMILES notation for 1-(5-fluoro-3-methyl-1-benzofuran-2-yl)but-3-en-1-ol?
The canonical SMILES for 1-(5-fluoro-3-methyl-1-benzofuran-2-yl)but-3-en-1-ol is C=CCC(O)c1oc2ccc(F)cc2c1C.
What is the InChIKey of 1-(5-fluoro-3-methyl-1-benzofuran-2-yl)but-3-en-1-ol?
The InChIKey is PTFNSQGDVKOHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FO2/c1-3-4-11(15)13-8(2)10-7-9(14)5-6-12(10)16-13/h3,5-7,11,15H,1,4H2,2H3.
What are the key properties of 1-(5-fluoro-3-methyl-1-benzofuran-2-yl)but-3-en-1-ol?
1-(5-fluoro-3-methyl-1-benzofuran-2-yl)but-3-en-1-ol has a molecular weight of 220.24 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 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)but-3-en-1-ol is sourced from PubChem (CID 105081653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).