tert-butyl 7-fluoro-2,3-dihydro-1-benzofuran-2-carboxylate

C13H15FO3 — CID 135394558

IUPACtert-butyl 7-fluoro-2,3-dihydro-1-benzofuran-2-carboxylate
SMILESCC(C)(C)OC(=O)C1Cc2cccc(F)c2O1
InChIInChI=1S/C13H15FO3/c1-13(2,3)17-12(15)10-7-8-5-4-6-9(14)11(8)16-10/h4-6,10H,7H2,1-3H3
InChIKeyTWYFQYHWUBNZIK-UHFFFAOYSA-N
MW238.26 g/mol
LogP2.47
Rot. Bonds1

About tert-butyl 7-fluoro-2,3-dihydro-1-benzofuran-2-carboxylate

tert-butyl 7-fluoro-2,3-dihydro-1-benzofuran-2-carboxylate (PubChem CID 135394558) has the molecular formula C13H15FO3 and a molecular weight of 238.26 g/mol. Its IUPAC name is tert-butyl 7-fluoro-2,3-dihydro-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-fluoro-2,3-dihydro-1-benzofuran-2-carboxylate
PubChem CID135394558
Molecular FormulaC13H15FO3
Molecular Weight238.26 g/mol
Exact Mass238.10
IUPAC Nametert-butyl 7-fluoro-2,3-dihydro-1-benzofuran-2-carboxylate
SMILESCC(C)(C)OC(=O)C1Cc2cccc(F)c2O1
InChIInChI=1S/C13H15FO3/c1-13(2,3)17-12(15)10-7-8-5-4-6-9(14)11(8)16-10/h4-6,10H,7H2,1-3H3
InChIKeyTWYFQYHWUBNZIK-UHFFFAOYSA-N
XLogP2.47
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.26
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 7-fluoro-2,3-dihydro-1-benzofuran-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2S)-2-[[[(2S)-7-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]amino]methyl]piperidine-1-carboxylate
CID 99811346
7-fluoro-N-(4-hydroxy-2,2-dimethylpentyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 111480596
N-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-7-fluoro-2,3-dihydro-1-benzofuran-2-carboxamide
CID 111479215
2-[2-(dimethylamino)ethyl-[(2S)-7-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]amino]acetic acid
CID 124685352
7-fluoro-N-[4-methyl-1-(methylamino)-1-oxopentan-2-yl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 71998756
(2S)-1-[(2S)-7-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 129415567
7-fluoro-N-[2-(2-fluorophenyl)-2-hydroxyethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 111566101
3-[[(2S)-7-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]-(oxan-4-yl)amino]propanoic acid
CID 129353193
3-[[(2R)-7-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid
CID 125154377
3-[[(2R)-7-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid
CID 125154380
3-[[(2S)-7-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid
CID 125154378
tert-butyl 1-(tert-butylsulfinylamino)-7-fluoro-2,3-dihydro-1H-indene-2-carboxylate
CID 90089901

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-fluoro-2,3-dihydro-1-benzofuran-2-carboxylate?
The IUPAC name of tert-butyl 7-fluoro-2,3-dihydro-1-benzofuran-2-carboxylate (CID 135394558) is tert-butyl 7-fluoro-2,3-dihydro-1-benzofuran-2-carboxylate.
What is the SMILES notation for tert-butyl 7-fluoro-2,3-dihydro-1-benzofuran-2-carboxylate?
The canonical SMILES for tert-butyl 7-fluoro-2,3-dihydro-1-benzofuran-2-carboxylate is CC(C)(C)OC(=O)C1Cc2cccc(F)c2O1.
What is the InChIKey of tert-butyl 7-fluoro-2,3-dihydro-1-benzofuran-2-carboxylate?
The InChIKey is TWYFQYHWUBNZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO3/c1-13(2,3)17-12(15)10-7-8-5-4-6-9(14)11(8)16-10/h4-6,10H,7H2,1-3H3.
What are the key properties of tert-butyl 7-fluoro-2,3-dihydro-1-benzofuran-2-carboxylate?
tert-butyl 7-fluoro-2,3-dihydro-1-benzofuran-2-carboxylate has a molecular weight of 238.26 g/mol, XLogP of 2.47, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-fluoro-2,3-dihydro-1-benzofuran-2-carboxylate is sourced from PubChem (CID 135394558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).