2-iodo-5-(trifluoromethyl)-1-benzothiophene

C9H4F3IS — CID 122476384

IUPAC2-iodo-5-(trifluoromethyl)-1-benzothiophene
SMILESFC(F)(F)c1ccc2sc(I)cc2c1
InChIInChI=1S/C9H4F3IS/c10-9(11,12)6-1-2-7-5(3-6)4-8(13)14-7/h1-4H
InChIKeyTXDIGXWUBUGLHG-UHFFFAOYSA-N
MW328.10 g/mol
LogP4.52
Rot. Bonds

About 2-iodo-5-(trifluoromethyl)-1-benzothiophene

2-iodo-5-(trifluoromethyl)-1-benzothiophene (PubChem CID 122476384) has the molecular formula C9H4F3IS and a molecular weight of 328.10 g/mol. Its IUPAC name is 2-iodo-5-(trifluoromethyl)-1-benzothiophene.

Molecular Properties

Compound Name2-iodo-5-(trifluoromethyl)-1-benzothiophene
PubChem CID122476384
Molecular FormulaC9H4F3IS
Molecular Weight328.10 g/mol
Exact Mass327.90
IUPAC Name2-iodo-5-(trifluoromethyl)-1-benzothiophene
SMILESFC(F)(F)c1ccc2sc(I)cc2c1
InChIInChI=1S/C9H4F3IS/c10-9(11,12)6-1-2-7-5(3-6)4-8(13)14-7/h1-4H
InChIKeyTXDIGXWUBUGLHG-UHFFFAOYSA-N
XLogP4.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.10
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-iodo-5-(trifluoromethyl)-1-benzothiophene?
The IUPAC name of 2-iodo-5-(trifluoromethyl)-1-benzothiophene (CID 122476384) is 2-iodo-5-(trifluoromethyl)-1-benzothiophene.
What is the SMILES notation for 2-iodo-5-(trifluoromethyl)-1-benzothiophene?
The canonical SMILES for 2-iodo-5-(trifluoromethyl)-1-benzothiophene is FC(F)(F)c1ccc2sc(I)cc2c1.
What is the InChIKey of 2-iodo-5-(trifluoromethyl)-1-benzothiophene?
The InChIKey is TXDIGXWUBUGLHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F3IS/c10-9(11,12)6-1-2-7-5(3-6)4-8(13)14-7/h1-4H.
What are the key properties of 2-iodo-5-(trifluoromethyl)-1-benzothiophene?
2-iodo-5-(trifluoromethyl)-1-benzothiophene has a molecular weight of 328.10 g/mol, XLogP of 4.52, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-5-(trifluoromethyl)-1-benzothiophene is sourced from PubChem (CID 122476384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).