3-chloro-7-(difluoromethyl)-1-benzothiophen-4-ol

C₉H₅ClF₂OS — CID 130792661

About 3-chloro-7-(difluoromethyl)-1-benzothiophen-4-ol

3-chloro-7-(difluoromethyl)-1-benzothiophen-4-ol (PubChem CID 130792661) has the molecular formula C₉H₅ClF₂OS and a molecular weight of 234.65 g/mol. Its IUPAC name is 3-chloro-7-(difluoromethyl)-1-benzothiophen-4-ol.

Molecular Properties

• Compound Name: 3-chloro-7-(difluoromethyl)-1-benzothiophen-4-ol
• PubChem CID: 130792661
• Molecular Formula: C₉H₅ClF₂OS
• Molecular Weight: 234.65 g/mol
• Exact Mass: 233.97
• IUPAC Name: 3-chloro-7-(difluoromethyl)-1-benzothiophen-4-ol
• SMILES: Oc1ccc(C(F)F)c2scc(Cl)c12
• InChI: InChI=1S/C9H5ClF2OS/c10-5-3-14-8-4(9(11)12)1-2-6(13)7(5)8/h1-3,9,13H
• InChIKey: CEFDZBRNJYVXNQ-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 14
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	234.65
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 3-chloro-7-(difluoromethyl)-1-benzothiophen-4-ol?

The IUPAC name of 3-chloro-7-(difluoromethyl)-1-benzothiophen-4-ol (CID 130792661) is 3-chloro-7-(difluoromethyl)-1-benzothiophen-4-ol.

What is the SMILES notation for 3-chloro-7-(difluoromethyl)-1-benzothiophen-4-ol?

The canonical SMILES for 3-chloro-7-(difluoromethyl)-1-benzothiophen-4-ol is Oc1ccc(C(F)F)c2scc(Cl)c12.

What is the InChIKey of 3-chloro-7-(difluoromethyl)-1-benzothiophen-4-ol?

The InChIKey is CEFDZBRNJYVXNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClF2OS/c10-5-3-14-8-4(9(11)12)1-2-6(13)7(5)8/h1-3,9,13H.

What are the key properties of 3-chloro-7-(difluoromethyl)-1-benzothiophen-4-ol?

3-chloro-7-(difluoromethyl)-1-benzothiophen-4-ol has a molecular weight of 234.65 g/mol, XLogP of 4.20, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-7-(difluoromethyl)-1-benzothiophen-4-ol is sourced from PubChem (CID 130792661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 130792661 — identifiers, structure, computed properties (public domain)

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