3-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-2,3-dihydro-1-benzothiophene

C16H13BrF2OS — CID 79881359

IUPAC3-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-2,3-dihydro-1-benzothiophene
SMILESFc1cc(CBr)cc(F)c1OCC1CSc2ccccc21
InChIInChI=1S/C16H13BrF2OS/c17-7-10-5-13(18)16(14(19)6-10)20-8-11-9-21-15-4-2-1-3-12(11)15/h1-6,11H,7-9H2
InChIKeyZGPXRYMXWZWABJ-UHFFFAOYSA-N
MW371.25 g/mol
LogP5.13
Rot. Bonds4

About 3-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-2,3-dihydro-1-benzothiophene

3-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-2,3-dihydro-1-benzothiophene (PubChem CID 79881359) has the molecular formula C16H13BrF2OS and a molecular weight of 371.25 g/mol. Its IUPAC name is 3-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-2,3-dihydro-1-benzothiophene.

Molecular Properties

Compound Name3-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-2,3-dihydro-1-benzothiophene
PubChem CID79881359
Molecular FormulaC16H13BrF2OS
Molecular Weight371.25 g/mol
Exact Mass369.98
IUPAC Name3-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-2,3-dihydro-1-benzothiophene
SMILESFc1cc(CBr)cc(F)c1OCC1CSc2ccccc21
InChIInChI=1S/C16H13BrF2OS/c17-7-10-5-13(18)16(14(19)6-10)20-8-11-9-21-15-4-2-1-3-12(11)15/h1-6,11H,7-9H2
InChIKeyZGPXRYMXWZWABJ-UHFFFAOYSA-N
XLogP5.13
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.25
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-2,3-dihydro-1-benzothiophene?
The IUPAC name of 3-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-2,3-dihydro-1-benzothiophene (CID 79881359) is 3-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-2,3-dihydro-1-benzothiophene.
What is the SMILES notation for 3-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-2,3-dihydro-1-benzothiophene?
The canonical SMILES for 3-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-2,3-dihydro-1-benzothiophene is Fc1cc(CBr)cc(F)c1OCC1CSc2ccccc21.
What is the InChIKey of 3-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-2,3-dihydro-1-benzothiophene?
The InChIKey is ZGPXRYMXWZWABJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrF2OS/c17-7-10-5-13(18)16(14(19)6-10)20-8-11-9-21-15-4-2-1-3-12(11)15/h1-6,11H,7-9H2.
What are the key properties of 3-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-2,3-dihydro-1-benzothiophene?
3-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-2,3-dihydro-1-benzothiophene has a molecular weight of 371.25 g/mol, XLogP of 5.13, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-2,3-dihydro-1-benzothiophene is sourced from PubChem (CID 79881359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).