6-[2-(iodomethyl)-4-(trifluoromethyl)phenoxy]-1-benzothiophene

C16H10F3IOS — CID 89323106

IUPAC6-[2-(iodomethyl)-4-(trifluoromethyl)phenoxy]-1-benzothiophene
SMILESFC(F)(F)c1ccc(Oc2ccc3ccsc3c2)c(CI)c1
InChIInChI=1S/C16H10F3IOS/c17-16(18,19)12-2-4-14(11(7-12)9-20)21-13-3-1-10-5-6-22-15(10)8-13/h1-8H,9H2
InChIKeyLMVNQYLFPUUKGM-UHFFFAOYSA-N
MW434.22 g/mol
LogP6.65
Rot. Bonds3

About 6-[2-(iodomethyl)-4-(trifluoromethyl)phenoxy]-1-benzothiophene

6-[2-(iodomethyl)-4-(trifluoromethyl)phenoxy]-1-benzothiophene (PubChem CID 89323106) has the molecular formula C16H10F3IOS and a molecular weight of 434.22 g/mol. Its IUPAC name is 6-[2-(iodomethyl)-4-(trifluoromethyl)phenoxy]-1-benzothiophene.

Molecular Properties

Compound Name6-[2-(iodomethyl)-4-(trifluoromethyl)phenoxy]-1-benzothiophene
PubChem CID89323106
Molecular FormulaC16H10F3IOS
Molecular Weight434.22 g/mol
Exact Mass433.94
IUPAC Name6-[2-(iodomethyl)-4-(trifluoromethyl)phenoxy]-1-benzothiophene
SMILESFC(F)(F)c1ccc(Oc2ccc3ccsc3c2)c(CI)c1
InChIInChI=1S/C16H10F3IOS/c17-16(18,19)12-2-4-14(11(7-12)9-20)21-13-3-1-10-5-6-22-15(10)8-13/h1-8H,9H2
InChIKeyLMVNQYLFPUUKGM-UHFFFAOYSA-N
XLogP6.65
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.22
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(iodomethyl)-4-(trifluoromethyl)phenoxy]-1-benzothiophene?
The IUPAC name of 6-[2-(iodomethyl)-4-(trifluoromethyl)phenoxy]-1-benzothiophene (CID 89323106) is 6-[2-(iodomethyl)-4-(trifluoromethyl)phenoxy]-1-benzothiophene.
What is the SMILES notation for 6-[2-(iodomethyl)-4-(trifluoromethyl)phenoxy]-1-benzothiophene?
The canonical SMILES for 6-[2-(iodomethyl)-4-(trifluoromethyl)phenoxy]-1-benzothiophene is FC(F)(F)c1ccc(Oc2ccc3ccsc3c2)c(CI)c1.
What is the InChIKey of 6-[2-(iodomethyl)-4-(trifluoromethyl)phenoxy]-1-benzothiophene?
The InChIKey is LMVNQYLFPUUKGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3IOS/c17-16(18,19)12-2-4-14(11(7-12)9-20)21-13-3-1-10-5-6-22-15(10)8-13/h1-8H,9H2.
What are the key properties of 6-[2-(iodomethyl)-4-(trifluoromethyl)phenoxy]-1-benzothiophene?
6-[2-(iodomethyl)-4-(trifluoromethyl)phenoxy]-1-benzothiophene has a molecular weight of 434.22 g/mol, XLogP of 6.65, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(iodomethyl)-4-(trifluoromethyl)phenoxy]-1-benzothiophene is sourced from PubChem (CID 89323106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).