6-(Trifluoromethyl)indole

• CAS: 13544-43-9
• Catalog Number: ACM13544439
• Category: Indoles
• Molecular Weight: 185.15
• Molecular Formula: C9H6F3N
• Synonyms: 1H-Indole,6-(trifluoromethyl)-;Indole,6-(trifluoromethyl)- (8CI);6-(Trifluoromethyl)indole;6-Trifluoromethyl-1H-indole;6-Trifluoromethylindole
• Boiling Point: 256.7 °C at 760 mmHg
• Melting Point: 101 °C
• Flash Point: 109 °C
• Density: 1.367 g/cm³

Custom Q&A

What is the molecular formula of 6-(Trifluoromethyl)indole?

The molecular formula is C9H6F3N.

What is the molecular weight of 6-(Trifluoromethyl)indole?

The molecular weight is 185.15 g/mol.

What is the IUPAC name of 6-(Trifluoromethyl)indole?

The IUPAC name is 6-(trifluoromethyl)-1H-indole.

What is the Canonical SMILES of 6-(Trifluoromethyl)indole?

The Canonical SMILES is C1=CC(=CC2=C1C=CN2)C(F)(F)F.

What is the CAS number of 6-(Trifluoromethyl)indole?

The CAS number is 13544-43-9.

What is the XLogP3 value of 6-(Trifluoromethyl)indole?

The XLogP3 value is 3.8.

How many hydrogen bond donor counts does 6-(Trifluoromethyl)indole have?

It has 1 hydrogen bond donor count.

How many hydrogen bond acceptor counts does 6-(Trifluoromethyl)indole have?

It has 3 hydrogen bond acceptor counts.

What is the topological polar surface area of 6-(Trifluoromethyl)indole?

The topological polar surface area is 15.8 Å2.

Is the compound canonicalized?

Yes, the compound is canonicalized.

Synthetic Use

Upstream Synthesis Route 1

• 13544-06-4

• 13544-43-9

Reference: [1] Organic Letters, 2016, vol. 18, # 21, p. 5508 - 5511
[2] Synlett, 2001, # 2, p. 222 - 225

Upstream Synthesis Route 2

• 13544-06-4

• 13544-43-9

Reference: [1] Patent: US2003/73849, 2003, A1,

Upstream Synthesis Route 3

• 684250-11-1

• 13544-43-9

Reference: [1] Synthesis, 2004, # 4, p. 610 - 618
[2] European Journal of Organic Chemistry, 2008, # 5, p. 783 - 787
[3] Advanced Synthesis and Catalysis, 2012, vol. 354, # 16, p. 3054 - 3064

Upstream Synthesis Route 4

• 593-60-2
• 85355-31-3

• 13544-43-9

Reference: [1]Journal of Organic Chemistry,1983,vol. 48,p. 2066 - 2069

Upstream Synthesis Route 5

• 107452-70-0

• 13544-43-9

Reference: [1]Tetrahedron Letters,1986,vol. 27,p. 1653 - 1656

Upstream Synthesis Route 6

• 85355-49-3

• 13544-43-9

Reference: [1]Journal of Organic Chemistry,1983,vol. 48,p. 2066 - 2069