tert-butyl 2-(benzhydrylideneamino)-5,5,5-trifluoropentanoate

C22H24F3NO2 — CID 86695928

IUPACtert-butyl 2-(benzhydrylideneamino)-5,5,5-trifluoropentanoate
SMILESCC(C)(C)OC(=O)C(CCC(F)(F)F)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H24F3NO2/c1-21(2,3)28-20(27)18(14-15-22(23,24)25)26-19(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,18H,14-15H2,1-3H3
InChIKeyXVSQOLAOMZHRGM-UHFFFAOYSA-N
MW391.43 g/mol
LogP5.58
Rot. Bonds6

About tert-butyl 2-(benzhydrylideneamino)-5,5,5-trifluoropentanoate

tert-butyl 2-(benzhydrylideneamino)-5,5,5-trifluoropentanoate (PubChem CID 86695928) has the molecular formula C22H24F3NO2 and a molecular weight of 391.43 g/mol. Its IUPAC name is tert-butyl 2-(benzhydrylideneamino)-5,5,5-trifluoropentanoate.

Molecular Properties

Compound Nametert-butyl 2-(benzhydrylideneamino)-5,5,5-trifluoropentanoate
PubChem CID86695928
Molecular FormulaC22H24F3NO2
Molecular Weight391.43 g/mol
Exact Mass391.18
IUPAC Nametert-butyl 2-(benzhydrylideneamino)-5,5,5-trifluoropentanoate
SMILESCC(C)(C)OC(=O)C(CCC(F)(F)F)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H24F3NO2/c1-21(2,3)28-20(27)18(14-15-22(23,24)25)26-19(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,18H,14-15H2,1-3H3
InChIKeyXVSQOLAOMZHRGM-UHFFFAOYSA-N
XLogP5.58
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.43
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze tert-butyl 2-(benzhydrylideneamino)-5,5,5-trifluoropentanoate 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 tert-butyl 2-(benzhydrylideneamino)-5,5,5-trifluoropentanoate?
The IUPAC name of tert-butyl 2-(benzhydrylideneamino)-5,5,5-trifluoropentanoate (CID 86695928) is tert-butyl 2-(benzhydrylideneamino)-5,5,5-trifluoropentanoate.
What is the SMILES notation for tert-butyl 2-(benzhydrylideneamino)-5,5,5-trifluoropentanoate?
The canonical SMILES for tert-butyl 2-(benzhydrylideneamino)-5,5,5-trifluoropentanoate is CC(C)(C)OC(=O)C(CCC(F)(F)F)N=C(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl 2-(benzhydrylideneamino)-5,5,5-trifluoropentanoate?
The InChIKey is XVSQOLAOMZHRGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3NO2/c1-21(2,3)28-20(27)18(14-15-22(23,24)25)26-19(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,18H,14-15H2,1-3H3.
What are the key properties of tert-butyl 2-(benzhydrylideneamino)-5,5,5-trifluoropentanoate?
tert-butyl 2-(benzhydrylideneamino)-5,5,5-trifluoropentanoate has a molecular weight of 391.43 g/mol, XLogP of 5.58, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(benzhydrylideneamino)-5,5,5-trifluoropentanoate is sourced from PubChem (CID 86695928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).