4,6-dimethyl-2-(trifluoromethyl)-1H-indole-3-carbaldehyde

C12H10F3NO — CID 84629957

IUPAC4,6-dimethyl-2-(trifluoromethyl)-1H-indole-3-carbaldehyde
SMILESCc1cc(C)c2c(C=O)c(C(F)(F)F)[nH]c2c1
InChIInChI=1S/C12H10F3NO/c1-6-3-7(2)10-8(5-17)11(12(13,14)15)16-9(10)4-6/h3-5,16H,1-2H3
InChIKeyIIZJAZHKOFLZKY-UHFFFAOYSA-N
MW241.21 g/mol
LogP3.62
Rot. Bonds1

About 4,6-dimethyl-2-(trifluoromethyl)-1H-indole-3-carbaldehyde

4,6-dimethyl-2-(trifluoromethyl)-1H-indole-3-carbaldehyde (PubChem CID 84629957) has the molecular formula C12H10F3NO and a molecular weight of 241.21 g/mol. Its IUPAC name is 4,6-dimethyl-2-(trifluoromethyl)-1H-indole-3-carbaldehyde.

Molecular Properties

Compound Name4,6-dimethyl-2-(trifluoromethyl)-1H-indole-3-carbaldehyde
PubChem CID84629957
Molecular FormulaC12H10F3NO
Molecular Weight241.21 g/mol
Exact Mass241.07
IUPAC Name4,6-dimethyl-2-(trifluoromethyl)-1H-indole-3-carbaldehyde
SMILESCc1cc(C)c2c(C=O)c(C(F)(F)F)[nH]c2c1
InChIInChI=1S/C12H10F3NO/c1-6-3-7(2)10-8(5-17)11(12(13,14)15)16-9(10)4-6/h3-5,16H,1-2H3
InChIKeyIIZJAZHKOFLZKY-UHFFFAOYSA-N
XLogP3.62
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.21
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-2-(trifluoromethyl)-1H-indole-3-carbaldehyde?
The IUPAC name of 4,6-dimethyl-2-(trifluoromethyl)-1H-indole-3-carbaldehyde (CID 84629957) is 4,6-dimethyl-2-(trifluoromethyl)-1H-indole-3-carbaldehyde.
What is the SMILES notation for 4,6-dimethyl-2-(trifluoromethyl)-1H-indole-3-carbaldehyde?
The canonical SMILES for 4,6-dimethyl-2-(trifluoromethyl)-1H-indole-3-carbaldehyde is Cc1cc(C)c2c(C=O)c(C(F)(F)F)[nH]c2c1.
What is the InChIKey of 4,6-dimethyl-2-(trifluoromethyl)-1H-indole-3-carbaldehyde?
The InChIKey is IIZJAZHKOFLZKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO/c1-6-3-7(2)10-8(5-17)11(12(13,14)15)16-9(10)4-6/h3-5,16H,1-2H3.
What are the key properties of 4,6-dimethyl-2-(trifluoromethyl)-1H-indole-3-carbaldehyde?
4,6-dimethyl-2-(trifluoromethyl)-1H-indole-3-carbaldehyde has a molecular weight of 241.21 g/mol, XLogP of 3.62, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-2-(trifluoromethyl)-1H-indole-3-carbaldehyde is sourced from PubChem (CID 84629957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).