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'}

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Related Compounds

2-[4-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)-3-fluorophenyl]ethanamine
CID 107692846
2-[[2-bromo-4-(chloromethyl)phenoxy]methyl]-2,3-dihydro-1-benzothiophene
CID 79222007
4-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)-3-fluorobenzenecarboximidamide
CID 107666639
2-[[4-(chloromethyl)phenoxy]methyl]-2,3-dihydro-1-benzothiophene
CID 79222684
[2-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)-5-methylphenyl]methanol
CID 79222757
(1S)-1-[5-bromo-2-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)phenyl]ethanamine
CID 79212649
(1R)-1-[2-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)phenyl]ethanol
CID 79222447
1-[2-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)phenyl]-N-methylmethanamine
CID 79211924
[3-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)phenyl]methanamine
CID 79212641
1-[4-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)-2-fluorophenyl]ethanol
CID 107719822
1-[4-bromo-2-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)phenyl]ethanol
CID 102948382
4-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)phenol
CID 79221844

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).