[4,7-difluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanamine

C₁₁H₁₁F₂NOS — CID 114378325

About [4,7-difluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanamine

[4,7-difluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanamine (PubChem CID 114378325) has the molecular formula C₁₁H₁₁F₂NOS and a molecular weight of 243.28 g/mol. Its IUPAC name is [4,7-difluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanamine.

Molecular Properties

• Compound Name: [4,7-difluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanamine
• PubChem CID: 114378325
• Molecular Formula: C₁₁H₁₁F₂NOS
• Molecular Weight: 243.28 g/mol
• Exact Mass: 243.05
• IUPAC Name: [4,7-difluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanamine
• SMILES: COCc1c(CN)sc2c(F)ccc(F)c12
• InChI: InChI=1S/C11H11F2NOS/c1-15-5-6-9(4-14)16-11-8(13)3-2-7(12)10(6)11/h2-3H,4-5,14H2,1H3
• InChIKey: ZRYNAZIAIHAUEB-UHFFFAOYSA-N
• XLogP: 2.78
• TPSA: 35.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	243.28
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [4,7-difluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanamine?

The IUPAC name of [4,7-difluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanamine (CID 114378325) is [4,7-difluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanamine.

What is the SMILES notation for [4,7-difluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanamine?

The canonical SMILES for [4,7-difluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanamine is COCc1c(CN)sc2c(F)ccc(F)c12.

What is the InChIKey of [4,7-difluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanamine?

The InChIKey is ZRYNAZIAIHAUEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2NOS/c1-15-5-6-9(4-14)16-11-8(13)3-2-7(12)10(6)11/h2-3H,4-5,14H2,1H3.

What are the key properties of [4,7-difluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanamine?

[4,7-difluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanamine has a molecular weight of 243.28 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4,7-difluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanamine is sourced from PubChem (CID 114378325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 114378325 — identifiers, structure, computed properties (public domain)

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