1-tert-butyl-4-fluoro-3-methyl-1,3-dihydro-2-benzofuran

C13H17FO — CID 126552860

IUPAC1-tert-butyl-4-fluoro-3-methyl-1,3-dihydro-2-benzofuran
SMILESCC1OC(C(C)(C)C)c2cccc(F)c21
InChIInChI=1S/C13H17FO/c1-8-11-9(6-5-7-10(11)14)12(15-8)13(2,3)4/h5-8,12H,1-4H3
InChIKeyRNOKLHOZLYXBHO-UHFFFAOYSA-N
MW208.28 g/mol
LogP4.00
Rot. Bonds

About 1-tert-butyl-4-fluoro-3-methyl-1,3-dihydro-2-benzofuran

1-tert-butyl-4-fluoro-3-methyl-1,3-dihydro-2-benzofuran (PubChem CID 126552860) has the molecular formula C13H17FO and a molecular weight of 208.28 g/mol. Its IUPAC name is 1-tert-butyl-4-fluoro-3-methyl-1,3-dihydro-2-benzofuran.

Molecular Properties

Compound Name1-tert-butyl-4-fluoro-3-methyl-1,3-dihydro-2-benzofuran
PubChem CID126552860
Molecular FormulaC13H17FO
Molecular Weight208.28 g/mol
Exact Mass208.13
IUPAC Name1-tert-butyl-4-fluoro-3-methyl-1,3-dihydro-2-benzofuran
SMILESCC1OC(C(C)(C)C)c2cccc(F)c21
InChIInChI=1S/C13H17FO/c1-8-11-9(6-5-7-10(11)14)12(15-8)13(2,3)4/h5-8,12H,1-4H3
InChIKeyRNOKLHOZLYXBHO-UHFFFAOYSA-N
XLogP4.00
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-fluoro-3-methyl-1,3-dihydro-2-benzofuran?
The IUPAC name of 1-tert-butyl-4-fluoro-3-methyl-1,3-dihydro-2-benzofuran (CID 126552860) is 1-tert-butyl-4-fluoro-3-methyl-1,3-dihydro-2-benzofuran.
What is the SMILES notation for 1-tert-butyl-4-fluoro-3-methyl-1,3-dihydro-2-benzofuran?
The canonical SMILES for 1-tert-butyl-4-fluoro-3-methyl-1,3-dihydro-2-benzofuran is CC1OC(C(C)(C)C)c2cccc(F)c21.
What is the InChIKey of 1-tert-butyl-4-fluoro-3-methyl-1,3-dihydro-2-benzofuran?
The InChIKey is RNOKLHOZLYXBHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO/c1-8-11-9(6-5-7-10(11)14)12(15-8)13(2,3)4/h5-8,12H,1-4H3.
What are the key properties of 1-tert-butyl-4-fluoro-3-methyl-1,3-dihydro-2-benzofuran?
1-tert-butyl-4-fluoro-3-methyl-1,3-dihydro-2-benzofuran has a molecular weight of 208.28 g/mol, XLogP of 4.00, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-fluoro-3-methyl-1,3-dihydro-2-benzofuran is sourced from PubChem (CID 126552860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).