3-bromo-2-(bromomethyl)-6-fluoro-7-(4,4,4-trifluorobutoxy)-1-benzothiophene

C13H10Br2F4OS — CID 168955295

IUPAC3-bromo-2-(bromomethyl)-6-fluoro-7-(4,4,4-trifluorobutoxy)-1-benzothiophene
SMILESFc1ccc2c(Br)c(CBr)sc2c1OCCCC(F)(F)F
InChIInChI=1S/C13H10Br2F4OS/c14-6-9-10(15)7-2-3-8(16)11(12(7)21-9)20-5-1-4-13(17,18)19/h2-3H,1,4-6H2
InChIKeyPHOYXDRKLQOQBM-UHFFFAOYSA-N
MW450.09 g/mol
LogP6.42
Rot. Bonds5

About 3-bromo-2-(bromomethyl)-6-fluoro-7-(4,4,4-trifluorobutoxy)-1-benzothiophene

3-bromo-2-(bromomethyl)-6-fluoro-7-(4,4,4-trifluorobutoxy)-1-benzothiophene (PubChem CID 168955295) has the molecular formula C13H10Br2F4OS and a molecular weight of 450.09 g/mol. Its IUPAC name is 3-bromo-2-(bromomethyl)-6-fluoro-7-(4,4,4-trifluorobutoxy)-1-benzothiophene.

Molecular Properties

Compound Name3-bromo-2-(bromomethyl)-6-fluoro-7-(4,4,4-trifluorobutoxy)-1-benzothiophene
PubChem CID168955295
Molecular FormulaC13H10Br2F4OS
Molecular Weight450.09 g/mol
Exact Mass447.88
IUPAC Name3-bromo-2-(bromomethyl)-6-fluoro-7-(4,4,4-trifluorobutoxy)-1-benzothiophene
SMILESFc1ccc2c(Br)c(CBr)sc2c1OCCCC(F)(F)F
InChIInChI=1S/C13H10Br2F4OS/c14-6-9-10(15)7-2-3-8(16)11(12(7)21-9)20-5-1-4-13(17,18)19/h2-3H,1,4-6H2
InChIKeyPHOYXDRKLQOQBM-UHFFFAOYSA-N
XLogP6.42
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.09
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(bromomethyl)-6-fluoro-7-(4,4,4-trifluorobutoxy)-1-benzothiophene?
The IUPAC name of 3-bromo-2-(bromomethyl)-6-fluoro-7-(4,4,4-trifluorobutoxy)-1-benzothiophene (CID 168955295) is 3-bromo-2-(bromomethyl)-6-fluoro-7-(4,4,4-trifluorobutoxy)-1-benzothiophene.
What is the SMILES notation for 3-bromo-2-(bromomethyl)-6-fluoro-7-(4,4,4-trifluorobutoxy)-1-benzothiophene?
The canonical SMILES for 3-bromo-2-(bromomethyl)-6-fluoro-7-(4,4,4-trifluorobutoxy)-1-benzothiophene is Fc1ccc2c(Br)c(CBr)sc2c1OCCCC(F)(F)F.
What is the InChIKey of 3-bromo-2-(bromomethyl)-6-fluoro-7-(4,4,4-trifluorobutoxy)-1-benzothiophene?
The InChIKey is PHOYXDRKLQOQBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Br2F4OS/c14-6-9-10(15)7-2-3-8(16)11(12(7)21-9)20-5-1-4-13(17,18)19/h2-3H,1,4-6H2.
What are the key properties of 3-bromo-2-(bromomethyl)-6-fluoro-7-(4,4,4-trifluorobutoxy)-1-benzothiophene?
3-bromo-2-(bromomethyl)-6-fluoro-7-(4,4,4-trifluorobutoxy)-1-benzothiophene has a molecular weight of 450.09 g/mol, XLogP of 6.42, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(bromomethyl)-6-fluoro-7-(4,4,4-trifluorobutoxy)-1-benzothiophene is sourced from PubChem (CID 168955295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).