2-(2,2-dimethylpropyl)-3-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran

C13H23FO — CID 138627530

IUPAC2-(2,2-dimethylpropyl)-3-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran
SMILESCC(C)(C)CC1OC2CCCCC2C1F
InChIInChI=1S/C13H23FO/c1-13(2,3)8-11-12(14)9-6-4-5-7-10(9)15-11/h9-12H,4-8H2,1-3H3
InChIKeyJCSRCBGZVZDNAI-UHFFFAOYSA-N
MW214.32 g/mol
LogP3.72
Rot. Bonds1

About 2-(2,2-dimethylpropyl)-3-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran

2-(2,2-dimethylpropyl)-3-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran (PubChem CID 138627530) has the molecular formula C13H23FO and a molecular weight of 214.32 g/mol. Its IUPAC name is 2-(2,2-dimethylpropyl)-3-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran.

Molecular Properties

Compound Name2-(2,2-dimethylpropyl)-3-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran
PubChem CID138627530
Molecular FormulaC13H23FO
Molecular Weight214.32 g/mol
Exact Mass214.17
IUPAC Name2-(2,2-dimethylpropyl)-3-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran
SMILESCC(C)(C)CC1OC2CCCCC2C1F
InChIInChI=1S/C13H23FO/c1-13(2,3)8-11-12(14)9-6-4-5-7-10(9)15-11/h9-12H,4-8H2,1-3H3
InChIKeyJCSRCBGZVZDNAI-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 ≤ 500214.32
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2-(2,2-dimethylpropyl)-3-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropyl)-3-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran?
The IUPAC name of 2-(2,2-dimethylpropyl)-3-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran (CID 138627530) is 2-(2,2-dimethylpropyl)-3-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran.
What is the SMILES notation for 2-(2,2-dimethylpropyl)-3-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran?
The canonical SMILES for 2-(2,2-dimethylpropyl)-3-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran is CC(C)(C)CC1OC2CCCCC2C1F.
What is the InChIKey of 2-(2,2-dimethylpropyl)-3-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran?
The InChIKey is JCSRCBGZVZDNAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23FO/c1-13(2,3)8-11-12(14)9-6-4-5-7-10(9)15-11/h9-12H,4-8H2,1-3H3.
What are the key properties of 2-(2,2-dimethylpropyl)-3-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran?
2-(2,2-dimethylpropyl)-3-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran has a molecular weight of 214.32 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 2-(2,2-dimethylpropyl)-3-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran is sourced from PubChem (CID 138627530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).