5-fluoro-3-methyl-3-prop-2-enyl-2H-1-benzofuran

C12H13FO — CID 178102589

IUPAC5-fluoro-3-methyl-3-prop-2-enyl-2H-1-benzofuran
SMILESC=CCC1(C)COc2ccc(F)cc21
InChIInChI=1S/C12H13FO/c1-3-6-12(2)8-14-11-5-4-9(13)7-10(11)12/h3-5,7H,1,6,8H2,2H3
InChIKeyLUOWTIUUWCMQEI-UHFFFAOYSA-N
MW192.23 g/mol
LogP3.05
Rot. Bonds2

About 5-fluoro-3-methyl-3-prop-2-enyl-2H-1-benzofuran

5-fluoro-3-methyl-3-prop-2-enyl-2H-1-benzofuran (PubChem CID 178102589) has the molecular formula C12H13FO and a molecular weight of 192.23 g/mol. Its IUPAC name is 5-fluoro-3-methyl-3-prop-2-enyl-2H-1-benzofuran.

Molecular Properties

Compound Name5-fluoro-3-methyl-3-prop-2-enyl-2H-1-benzofuran
PubChem CID178102589
Molecular FormulaC12H13FO
Molecular Weight192.23 g/mol
Exact Mass192.10
IUPAC Name5-fluoro-3-methyl-3-prop-2-enyl-2H-1-benzofuran
SMILESC=CCC1(C)COc2ccc(F)cc21
InChIInChI=1S/C12H13FO/c1-3-6-12(2)8-14-11-5-4-9(13)7-10(11)12/h3-5,7H,1,6,8H2,2H3
InChIKeyLUOWTIUUWCMQEI-UHFFFAOYSA-N
XLogP3.05
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.23
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-methyl-3-prop-2-enyl-2H-1-benzofuran?
The IUPAC name of 5-fluoro-3-methyl-3-prop-2-enyl-2H-1-benzofuran (CID 178102589) is 5-fluoro-3-methyl-3-prop-2-enyl-2H-1-benzofuran.
What is the SMILES notation for 5-fluoro-3-methyl-3-prop-2-enyl-2H-1-benzofuran?
The canonical SMILES for 5-fluoro-3-methyl-3-prop-2-enyl-2H-1-benzofuran is C=CCC1(C)COc2ccc(F)cc21.
What is the InChIKey of 5-fluoro-3-methyl-3-prop-2-enyl-2H-1-benzofuran?
The InChIKey is LUOWTIUUWCMQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO/c1-3-6-12(2)8-14-11-5-4-9(13)7-10(11)12/h3-5,7H,1,6,8H2,2H3.
What are the key properties of 5-fluoro-3-methyl-3-prop-2-enyl-2H-1-benzofuran?
5-fluoro-3-methyl-3-prop-2-enyl-2H-1-benzofuran has a molecular weight of 192.23 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-methyl-3-prop-2-enyl-2H-1-benzofuran is sourced from PubChem (CID 178102589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).