2-methyl-4-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]-5-(trifluoromethyl)aniline

C22H21F3N2S — CID 90322260

About 2-methyl-4-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]-5-(trifluoromethyl)aniline

2-methyl-4-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]-5-(trifluoromethyl)aniline (PubChem CID 90322260) has the molecular formula C22H21F3N2S and a molecular weight of 402.49 g/mol. Its IUPAC name is 2-methyl-4-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]-5-(trifluoromethyl)aniline.

Molecular Properties

• Compound Name: 2-methyl-4-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]-5-(trifluoromethyl)aniline
• PubChem CID: 90322260
• Molecular Formula: C22H21F3N2S
• Molecular Weight: 402.49 g/mol
• Exact Mass: 402.14
• IUPAC Name: 2-methyl-4-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]-5-(trifluoromethyl)aniline
• SMILES: Cc1cc(Cc2nc(-c3ccc4c(c3)CCCC4)cs2)c(C(F)(F)F)cc1N
• InChI: InChI=1S/C22H21F3N2S/c1-13-8-17(18(11-19(13)26)22(23,24)25)10-21-27-20(12-28-21)16-7-6-14-4-2-3-5-15(14)9-16/h6-9,11-12H,2-5,10,26H2,1H3
• InChIKey: YLYPSRSHZIOGST-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 38.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.49
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]-5-(trifluoromethyl)aniline?

The IUPAC name of 2-methyl-4-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]-5-(trifluoromethyl)aniline (CID 90322260) is 2-methyl-4-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]-5-(trifluoromethyl)aniline.

What is the SMILES notation for 2-methyl-4-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]-5-(trifluoromethyl)aniline?

The canonical SMILES for 2-methyl-4-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]-5-(trifluoromethyl)aniline is Cc1cc(Cc2nc(-c3ccc4c(c3)CCCC4)cs2)c(C(F)(F)F)cc1N.

What is the InChIKey of 2-methyl-4-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]-5-(trifluoromethyl)aniline?

The InChIKey is YLYPSRSHZIOGST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2S/c1-13-8-17(18(11-19(13)26)22(23,24)25)10-21-27-20(12-28-21)16-7-6-14-4-2-3-5-15(14)9-16/h6-9,11-12H,2-5,10,26H2,1H3.

What are the key properties of 2-methyl-4-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]-5-(trifluoromethyl)aniline?

2-methyl-4-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]-5-(trifluoromethyl)aniline has a molecular weight of 402.49 g/mol, XLogP of 6.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-4-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]-5-(trifluoromethyl)aniline is sourced from PubChem (CID 90322260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).