1-[[2-(trifluoromethyl)phenyl]methyl]indole-3-carbaldehyde

C17H12F3NO — CID 18973324

IUPAC1-[[2-(trifluoromethyl)phenyl]methyl]indole-3-carbaldehyde
SMILESO=Cc1cn(Cc2ccccc2C(F)(F)F)c2ccccc12
InChIInChI=1S/C17H12F3NO/c18-17(19,20)15-7-3-1-5-12(15)9-21-10-13(11-22)14-6-2-4-8-16(14)21/h1-8,10-11H,9H2
InChIKeyURIQNZKFOVBAFJ-UHFFFAOYSA-N
MW303.28 g/mol
LogP4.52
Rot. Bonds3

About 1-[[2-(trifluoromethyl)phenyl]methyl]indole-3-carbaldehyde

1-[[2-(trifluoromethyl)phenyl]methyl]indole-3-carbaldehyde (PubChem CID 18973324) has the molecular formula C17H12F3NO and a molecular weight of 303.28 g/mol. Its IUPAC name is 1-[[2-(trifluoromethyl)phenyl]methyl]indole-3-carbaldehyde.

Molecular Properties

Compound Name1-[[2-(trifluoromethyl)phenyl]methyl]indole-3-carbaldehyde
PubChem CID18973324
Molecular FormulaC17H12F3NO
Molecular Weight303.28 g/mol
Exact Mass303.09
IUPAC Name1-[[2-(trifluoromethyl)phenyl]methyl]indole-3-carbaldehyde
SMILESO=Cc1cn(Cc2ccccc2C(F)(F)F)c2ccccc12
InChIInChI=1S/C17H12F3NO/c18-17(19,20)15-7-3-1-5-12(15)9-21-10-13(11-22)14-6-2-4-8-16(14)21/h1-8,10-11H,9H2
InChIKeyURIQNZKFOVBAFJ-UHFFFAOYSA-N
XLogP4.52
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(trifluoromethyl)phenyl]methyl]indole-3-carbaldehyde?
The IUPAC name of 1-[[2-(trifluoromethyl)phenyl]methyl]indole-3-carbaldehyde (CID 18973324) is 1-[[2-(trifluoromethyl)phenyl]methyl]indole-3-carbaldehyde.
What is the SMILES notation for 1-[[2-(trifluoromethyl)phenyl]methyl]indole-3-carbaldehyde?
The canonical SMILES for 1-[[2-(trifluoromethyl)phenyl]methyl]indole-3-carbaldehyde is O=Cc1cn(Cc2ccccc2C(F)(F)F)c2ccccc12.
What is the InChIKey of 1-[[2-(trifluoromethyl)phenyl]methyl]indole-3-carbaldehyde?
The InChIKey is URIQNZKFOVBAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3NO/c18-17(19,20)15-7-3-1-5-12(15)9-21-10-13(11-22)14-6-2-4-8-16(14)21/h1-8,10-11H,9H2.
What are the key properties of 1-[[2-(trifluoromethyl)phenyl]methyl]indole-3-carbaldehyde?
1-[[2-(trifluoromethyl)phenyl]methyl]indole-3-carbaldehyde has a molecular weight of 303.28 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(trifluoromethyl)phenyl]methyl]indole-3-carbaldehyde is sourced from PubChem (CID 18973324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).