3-[5-(4-fluorophenyl)-4-methylthiophen-2-yl]-4-methylaniline

C₁₈H₁₆FNS — CID 141464988

About 3-[5-(4-fluorophenyl)-4-methylthiophen-2-yl]-4-methylaniline

3-[5-(4-fluorophenyl)-4-methylthiophen-2-yl]-4-methylaniline (PubChem CID 141464988) has the molecular formula C₁₈H₁₆FNS and a molecular weight of 297.40 g/mol. Its IUPAC name is 3-[5-(4-fluorophenyl)-4-methylthiophen-2-yl]-4-methylaniline.

Molecular Properties

• Compound Name: 3-[5-(4-fluorophenyl)-4-methylthiophen-2-yl]-4-methylaniline
• PubChem CID: 141464988
• Molecular Formula: C₁₈H₁₆FNS
• Molecular Weight: 297.40 g/mol
• Exact Mass: 297.10
• IUPAC Name: 3-[5-(4-fluorophenyl)-4-methylthiophen-2-yl]-4-methylaniline
• SMILES: Cc1ccc(N)cc1-c1cc(C)c(-c2ccc(F)cc2)s1
• InChI: InChI=1S/C18H16FNS/c1-11-3-8-15(20)10-16(11)17-9-12(2)18(21-17)13-4-6-14(19)7-5-13/h3-10H,20H2,1-2H3
• InChIKey: NNAYWVGAJXCMPX-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 26.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	297.40
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-fluorophenyl)-4-methylthiophen-2-yl]-4-methylaniline?

The IUPAC name of 3-[5-(4-fluorophenyl)-4-methylthiophen-2-yl]-4-methylaniline (CID 141464988) is 3-[5-(4-fluorophenyl)-4-methylthiophen-2-yl]-4-methylaniline.

What is the SMILES notation for 3-[5-(4-fluorophenyl)-4-methylthiophen-2-yl]-4-methylaniline?

The canonical SMILES for 3-[5-(4-fluorophenyl)-4-methylthiophen-2-yl]-4-methylaniline is Cc1ccc(N)cc1-c1cc(C)c(-c2ccc(F)cc2)s1.

What is the InChIKey of 3-[5-(4-fluorophenyl)-4-methylthiophen-2-yl]-4-methylaniline?

The InChIKey is NNAYWVGAJXCMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNS/c1-11-3-8-15(20)10-16(11)17-9-12(2)18(21-17)13-4-6-14(19)7-5-13/h3-10H,20H2,1-2H3.

What are the key properties of 3-[5-(4-fluorophenyl)-4-methylthiophen-2-yl]-4-methylaniline?

3-[5-(4-fluorophenyl)-4-methylthiophen-2-yl]-4-methylaniline has a molecular weight of 297.40 g/mol, XLogP of 5.42, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(4-fluorophenyl)-4-methylthiophen-2-yl]-4-methylaniline is sourced from PubChem (CID 141464988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 141464988 — identifiers, structure, computed properties (public domain)

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