tert-butyl N-(6-fluoro-1-benzofuran-3-yl)carbamate

C13H14FNO3 — CID 130116518

IUPACtert-butyl N-(6-fluoro-1-benzofuran-3-yl)carbamate
SMILESCC(C)(C)OC(=O)Nc1coc2cc(F)ccc12
InChIInChI=1S/C13H14FNO3/c1-13(2,3)18-12(16)15-10-7-17-11-6-8(14)4-5-9(10)11/h4-7H,1-3H3,(H,15,16)
InChIKeyBKVZPRHYQAHOBO-UHFFFAOYSA-N
MW251.26 g/mol
LogP3.92
Rot. Bonds1

About tert-butyl N-(6-fluoro-1-benzofuran-3-yl)carbamate

tert-butyl N-(6-fluoro-1-benzofuran-3-yl)carbamate (PubChem CID 130116518) has the molecular formula C13H14FNO3 and a molecular weight of 251.26 g/mol. Its IUPAC name is tert-butyl N-(6-fluoro-1-benzofuran-3-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(6-fluoro-1-benzofuran-3-yl)carbamate
PubChem CID130116518
Molecular FormulaC13H14FNO3
Molecular Weight251.26 g/mol
Exact Mass251.10
IUPAC Nametert-butyl N-(6-fluoro-1-benzofuran-3-yl)carbamate
SMILESCC(C)(C)OC(=O)Nc1coc2cc(F)ccc12
InChIInChI=1S/C13H14FNO3/c1-13(2,3)18-12(16)15-10-7-17-11-6-8(14)4-5-9(10)11/h4-7H,1-3H3,(H,15,16)
InChIKeyBKVZPRHYQAHOBO-UHFFFAOYSA-N
XLogP3.92
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(6-fluoro-1-benzofuran-3-yl)carbamate?
The IUPAC name of tert-butyl N-(6-fluoro-1-benzofuran-3-yl)carbamate (CID 130116518) is tert-butyl N-(6-fluoro-1-benzofuran-3-yl)carbamate.
What is the SMILES notation for tert-butyl N-(6-fluoro-1-benzofuran-3-yl)carbamate?
The canonical SMILES for tert-butyl N-(6-fluoro-1-benzofuran-3-yl)carbamate is CC(C)(C)OC(=O)Nc1coc2cc(F)ccc12.
What is the InChIKey of tert-butyl N-(6-fluoro-1-benzofuran-3-yl)carbamate?
The InChIKey is BKVZPRHYQAHOBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO3/c1-13(2,3)18-12(16)15-10-7-17-11-6-8(14)4-5-9(10)11/h4-7H,1-3H3,(H,15,16).
What are the key properties of tert-butyl N-(6-fluoro-1-benzofuran-3-yl)carbamate?
tert-butyl N-(6-fluoro-1-benzofuran-3-yl)carbamate has a molecular weight of 251.26 g/mol, XLogP of 3.92, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(6-fluoro-1-benzofuran-3-yl)carbamate is sourced from PubChem (CID 130116518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).