5-formyl-2-[[(1R)-1-(2,4,6-trifluorophenyl)ethyl]amino]benzonitrile

C16H11F3N2O — CID 51034132

IUPAC5-formyl-2-[[(1R)-1-(2,4,6-trifluorophenyl)ethyl]amino]benzonitrile
SMILESC[C@@H](Nc1ccc(C=O)cc1C#N)c1c(F)cc(F)cc1F
InChIInChI=1S/C16H11F3N2O/c1-9(16-13(18)5-12(17)6-14(16)19)21-15-3-2-10(8-22)4-11(15)7-20/h2-6,8-9,21H,1H3/t9-/m1/s1
InChIKeyUTKJPPDTYPVAMV-SECBINFHSA-N
MW304.27 g/mol
LogP3.96
Rot. Bonds4

About 5-formyl-2-[[(1R)-1-(2,4,6-trifluorophenyl)ethyl]amino]benzonitrile

5-formyl-2-[[(1R)-1-(2,4,6-trifluorophenyl)ethyl]amino]benzonitrile (PubChem CID 51034132) has the molecular formula C16H11F3N2O and a molecular weight of 304.27 g/mol. Its IUPAC name is 5-formyl-2-[[(1R)-1-(2,4,6-trifluorophenyl)ethyl]amino]benzonitrile.

Molecular Properties

Compound Name5-formyl-2-[[(1R)-1-(2,4,6-trifluorophenyl)ethyl]amino]benzonitrile
PubChem CID51034132
Molecular FormulaC16H11F3N2O
Molecular Weight304.27 g/mol
Exact Mass304.08
IUPAC Name5-formyl-2-[[(1R)-1-(2,4,6-trifluorophenyl)ethyl]amino]benzonitrile
SMILESC[C@@H](Nc1ccc(C=O)cc1C#N)c1c(F)cc(F)cc1F
InChIInChI=1S/C16H11F3N2O/c1-9(16-13(18)5-12(17)6-14(16)19)21-15-3-2-10(8-22)4-11(15)7-20/h2-6,8-9,21H,1H3/t9-/m1/s1
InChIKeyUTKJPPDTYPVAMV-SECBINFHSA-N
XLogP3.96
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-formyl-2-[[(1R)-1-(2,4,6-trifluorophenyl)ethyl]amino]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-formyl-2-[[(1R)-1-(2,4,6-trifluorophenyl)ethyl]amino]benzonitrile?
The IUPAC name of 5-formyl-2-[[(1R)-1-(2,4,6-trifluorophenyl)ethyl]amino]benzonitrile (CID 51034132) is 5-formyl-2-[[(1R)-1-(2,4,6-trifluorophenyl)ethyl]amino]benzonitrile.
What is the SMILES notation for 5-formyl-2-[[(1R)-1-(2,4,6-trifluorophenyl)ethyl]amino]benzonitrile?
The canonical SMILES for 5-formyl-2-[[(1R)-1-(2,4,6-trifluorophenyl)ethyl]amino]benzonitrile is C[C@@H](Nc1ccc(C=O)cc1C#N)c1c(F)cc(F)cc1F.
What is the InChIKey of 5-formyl-2-[[(1R)-1-(2,4,6-trifluorophenyl)ethyl]amino]benzonitrile?
The InChIKey is UTKJPPDTYPVAMV-SECBINFHSA-N. The full InChI is InChI=1S/C16H11F3N2O/c1-9(16-13(18)5-12(17)6-14(16)19)21-15-3-2-10(8-22)4-11(15)7-20/h2-6,8-9,21H,1H3/t9-/m1/s1.
What are the key properties of 5-formyl-2-[[(1R)-1-(2,4,6-trifluorophenyl)ethyl]amino]benzonitrile?
5-formyl-2-[[(1R)-1-(2,4,6-trifluorophenyl)ethyl]amino]benzonitrile has a molecular weight of 304.27 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-formyl-2-[[(1R)-1-(2,4,6-trifluorophenyl)ethyl]amino]benzonitrile is sourced from PubChem (CID 51034132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).