2-benzyl-4,4,4-trifluorobutanal;8-fluoro-N,7-dimethylquinolin-3-amine

C22H22F4N2O — CID 142432661

IUPAC2-benzyl-4,4,4-trifluorobutanal;8-fluoro-N,7-dimethylquinolin-3-amine
SMILESCNc1cnc2c(F)c(C)ccc2c1.O=CC(Cc1ccccc1)CC(F)(F)F
InChIInChI=1S/C11H11F3O.C11H11FN2/c12-11(13,14)7-10(8-15)6-9-4-2-1-3-5-9;1-7-3-4-8-5-9(13-2)6-14-11(8)10(7)12/h1-5,8,10H,6-7H2;3-6,13H,1-2H3
InChIKeyJRYDLOOBQKNYAD-UHFFFAOYSA-N
MW406.42 g/mol
LogP5.72
Rot. Bonds5

About 2-benzyl-4,4,4-trifluorobutanal;8-fluoro-N,7-dimethylquinolin-3-amine

2-benzyl-4,4,4-trifluorobutanal;8-fluoro-N,7-dimethylquinolin-3-amine (PubChem CID 142432661) has the molecular formula C22H22F4N2O and a molecular weight of 406.42 g/mol. Its IUPAC name is 2-benzyl-4,4,4-trifluorobutanal;8-fluoro-N,7-dimethylquinolin-3-amine.

Molecular Properties

Compound Name2-benzyl-4,4,4-trifluorobutanal;8-fluoro-N,7-dimethylquinolin-3-amine
PubChem CID142432661
Molecular FormulaC22H22F4N2O
Molecular Weight406.42 g/mol
Exact Mass406.17
IUPAC Name2-benzyl-4,4,4-trifluorobutanal;8-fluoro-N,7-dimethylquinolin-3-amine
SMILESCNc1cnc2c(F)c(C)ccc2c1.O=CC(Cc1ccccc1)CC(F)(F)F
InChIInChI=1S/C11H11F3O.C11H11FN2/c12-11(13,14)7-10(8-15)6-9-4-2-1-3-5-9;1-7-3-4-8-5-9(13-2)6-14-11(8)10(7)12/h1-5,8,10H,6-7H2;3-6,13H,1-2H3
InChIKeyJRYDLOOBQKNYAD-UHFFFAOYSA-N
XLogP5.72
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.42
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4,4,4-trifluorobutanal;8-fluoro-N,7-dimethylquinolin-3-amine?
The IUPAC name of 2-benzyl-4,4,4-trifluorobutanal;8-fluoro-N,7-dimethylquinolin-3-amine (CID 142432661) is 2-benzyl-4,4,4-trifluorobutanal;8-fluoro-N,7-dimethylquinolin-3-amine.
What is the SMILES notation for 2-benzyl-4,4,4-trifluorobutanal;8-fluoro-N,7-dimethylquinolin-3-amine?
The canonical SMILES for 2-benzyl-4,4,4-trifluorobutanal;8-fluoro-N,7-dimethylquinolin-3-amine is CNc1cnc2c(F)c(C)ccc2c1.O=CC(Cc1ccccc1)CC(F)(F)F.
What is the InChIKey of 2-benzyl-4,4,4-trifluorobutanal;8-fluoro-N,7-dimethylquinolin-3-amine?
The InChIKey is JRYDLOOBQKNYAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O.C11H11FN2/c12-11(13,14)7-10(8-15)6-9-4-2-1-3-5-9;1-7-3-4-8-5-9(13-2)6-14-11(8)10(7)12/h1-5,8,10H,6-7H2;3-6,13H,1-2H3.
What are the key properties of 2-benzyl-4,4,4-trifluorobutanal;8-fluoro-N,7-dimethylquinolin-3-amine?
2-benzyl-4,4,4-trifluorobutanal;8-fluoro-N,7-dimethylquinolin-3-amine has a molecular weight of 406.42 g/mol, XLogP of 5.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4,4,4-trifluorobutanal;8-fluoro-N,7-dimethylquinolin-3-amine is sourced from PubChem (CID 142432661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).