1-ethyl-5-fluoro-1,3,3-trimethyl-2-benzofuran

C13H17FO — CID 123727482

IUPAC1-ethyl-5-fluoro-1,3,3-trimethyl-2-benzofuran
SMILESCCC1(C)OC(C)(C)c2cc(F)ccc21
InChIInChI=1S/C13H17FO/c1-5-13(4)10-7-6-9(14)8-11(10)12(2,3)15-13/h6-8H,5H2,1-4H3
InChIKeyOKYYWRGYPHCEHT-UHFFFAOYSA-N
MW208.28 g/mol
LogP3.72
Rot. Bonds1

About 1-ethyl-5-fluoro-1,3,3-trimethyl-2-benzofuran

1-ethyl-5-fluoro-1,3,3-trimethyl-2-benzofuran (PubChem CID 123727482) has the molecular formula C13H17FO and a molecular weight of 208.28 g/mol. Its IUPAC name is 1-ethyl-5-fluoro-1,3,3-trimethyl-2-benzofuran.

Molecular Properties

Compound Name1-ethyl-5-fluoro-1,3,3-trimethyl-2-benzofuran
PubChem CID123727482
Molecular FormulaC13H17FO
Molecular Weight208.28 g/mol
Exact Mass208.13
IUPAC Name1-ethyl-5-fluoro-1,3,3-trimethyl-2-benzofuran
SMILESCCC1(C)OC(C)(C)c2cc(F)ccc21
InChIInChI=1S/C13H17FO/c1-5-13(4)10-7-6-9(14)8-11(10)12(2,3)15-13/h6-8H,5H2,1-4H3
InChIKeyOKYYWRGYPHCEHT-UHFFFAOYSA-N
XLogP3.72
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-fluoro-1,3,3-trimethyl-2-benzofuran?
The IUPAC name of 1-ethyl-5-fluoro-1,3,3-trimethyl-2-benzofuran (CID 123727482) is 1-ethyl-5-fluoro-1,3,3-trimethyl-2-benzofuran.
What is the SMILES notation for 1-ethyl-5-fluoro-1,3,3-trimethyl-2-benzofuran?
The canonical SMILES for 1-ethyl-5-fluoro-1,3,3-trimethyl-2-benzofuran is CCC1(C)OC(C)(C)c2cc(F)ccc21.
What is the InChIKey of 1-ethyl-5-fluoro-1,3,3-trimethyl-2-benzofuran?
The InChIKey is OKYYWRGYPHCEHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO/c1-5-13(4)10-7-6-9(14)8-11(10)12(2,3)15-13/h6-8H,5H2,1-4H3.
What are the key properties of 1-ethyl-5-fluoro-1,3,3-trimethyl-2-benzofuran?
1-ethyl-5-fluoro-1,3,3-trimethyl-2-benzofuran has a molecular weight of 208.28 g/mol, XLogP of 3.72, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-fluoro-1,3,3-trimethyl-2-benzofuran is sourced from PubChem (CID 123727482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).