2-[[4-(bromomethyl)-2-fluorophenoxy]methyl]-2,3-dihydro-1-benzothiophene

C16H14BrFOS — CID 107691791

IUPAC2-[[4-(bromomethyl)-2-fluorophenoxy]methyl]-2,3-dihydro-1-benzothiophene
SMILESFc1cc(CBr)ccc1OCC1Cc2ccccc2S1
InChIInChI=1S/C16H14BrFOS/c17-9-11-5-6-15(14(18)7-11)19-10-13-8-12-3-1-2-4-16(12)20-13/h1-7,13H,8-10H2
InChIKeyLQLNNAHCTBQRRD-UHFFFAOYSA-N
MW353.26 g/mol
LogP4.82
Rot. Bonds4

About 2-[[4-(bromomethyl)-2-fluorophenoxy]methyl]-2,3-dihydro-1-benzothiophene

2-[[4-(bromomethyl)-2-fluorophenoxy]methyl]-2,3-dihydro-1-benzothiophene (PubChem CID 107691791) has the molecular formula C16H14BrFOS and a molecular weight of 353.26 g/mol. Its IUPAC name is 2-[[4-(bromomethyl)-2-fluorophenoxy]methyl]-2,3-dihydro-1-benzothiophene.

Molecular Properties

Compound Name2-[[4-(bromomethyl)-2-fluorophenoxy]methyl]-2,3-dihydro-1-benzothiophene
PubChem CID107691791
Molecular FormulaC16H14BrFOS
Molecular Weight353.26 g/mol
Exact Mass351.99
IUPAC Name2-[[4-(bromomethyl)-2-fluorophenoxy]methyl]-2,3-dihydro-1-benzothiophene
SMILESFc1cc(CBr)ccc1OCC1Cc2ccccc2S1
InChIInChI=1S/C16H14BrFOS/c17-9-11-5-6-15(14(18)7-11)19-10-13-8-12-3-1-2-4-16(12)20-13/h1-7,13H,8-10H2
InChIKeyLQLNNAHCTBQRRD-UHFFFAOYSA-N
XLogP4.82
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.26
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-[[4-(bromomethyl)-2-fluorophenoxy]methyl]-2,3-dihydro-1-benzothiophene 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-[[4-(bromomethyl)-2-fluorophenoxy]methyl]-2,3-dihydro-1-benzothiophene?
The IUPAC name of 2-[[4-(bromomethyl)-2-fluorophenoxy]methyl]-2,3-dihydro-1-benzothiophene (CID 107691791) is 2-[[4-(bromomethyl)-2-fluorophenoxy]methyl]-2,3-dihydro-1-benzothiophene.
What is the SMILES notation for 2-[[4-(bromomethyl)-2-fluorophenoxy]methyl]-2,3-dihydro-1-benzothiophene?
The canonical SMILES for 2-[[4-(bromomethyl)-2-fluorophenoxy]methyl]-2,3-dihydro-1-benzothiophene is Fc1cc(CBr)ccc1OCC1Cc2ccccc2S1.
What is the InChIKey of 2-[[4-(bromomethyl)-2-fluorophenoxy]methyl]-2,3-dihydro-1-benzothiophene?
The InChIKey is LQLNNAHCTBQRRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrFOS/c17-9-11-5-6-15(14(18)7-11)19-10-13-8-12-3-1-2-4-16(12)20-13/h1-7,13H,8-10H2.
What are the key properties of 2-[[4-(bromomethyl)-2-fluorophenoxy]methyl]-2,3-dihydro-1-benzothiophene?
2-[[4-(bromomethyl)-2-fluorophenoxy]methyl]-2,3-dihydro-1-benzothiophene has a molecular weight of 353.26 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(bromomethyl)-2-fluorophenoxy]methyl]-2,3-dihydro-1-benzothiophene is sourced from PubChem (CID 107691791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).