ethyl 3-(benzhydrylideneamino)-4,4,4-trifluoro-3-(4-fluorophenyl)butanoate

C25H21F4NO2 — CID 166517423

IUPACethyl 3-(benzhydrylideneamino)-4,4,4-trifluoro-3-(4-fluorophenyl)butanoate
SMILESCCOC(=O)CC(N=C(c1ccccc1)c1ccccc1)(c1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C25H21F4NO2/c1-2-32-22(31)17-24(25(27,28)29,20-13-15-21(26)16-14-20)30-23(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-16H,2,17H2,1H3
InChIKeyFEFKWQKBRIZVCU-UHFFFAOYSA-N
MW443.44 g/mol
LogP6.07
Rot. Bonds7

About ethyl 3-(benzhydrylideneamino)-4,4,4-trifluoro-3-(4-fluorophenyl)butanoate

ethyl 3-(benzhydrylideneamino)-4,4,4-trifluoro-3-(4-fluorophenyl)butanoate (PubChem CID 166517423) has the molecular formula C25H21F4NO2 and a molecular weight of 443.44 g/mol. Its IUPAC name is ethyl 3-(benzhydrylideneamino)-4,4,4-trifluoro-3-(4-fluorophenyl)butanoate.

Molecular Properties

Compound Nameethyl 3-(benzhydrylideneamino)-4,4,4-trifluoro-3-(4-fluorophenyl)butanoate
PubChem CID166517423
Molecular FormulaC25H21F4NO2
Molecular Weight443.44 g/mol
Exact Mass443.15
IUPAC Nameethyl 3-(benzhydrylideneamino)-4,4,4-trifluoro-3-(4-fluorophenyl)butanoate
SMILESCCOC(=O)CC(N=C(c1ccccc1)c1ccccc1)(c1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C25H21F4NO2/c1-2-32-22(31)17-24(25(27,28)29,20-13-15-21(26)16-14-20)30-23(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-16H,2,17H2,1H3
InChIKeyFEFKWQKBRIZVCU-UHFFFAOYSA-N
XLogP6.07
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.44
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 3-(benzhydrylideneamino)-4,4,4-trifluoro-3-(4-fluorophenyl)butanoate 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 ethyl 3-(benzhydrylideneamino)-4,4,4-trifluoro-3-(4-fluorophenyl)butanoate?
The IUPAC name of ethyl 3-(benzhydrylideneamino)-4,4,4-trifluoro-3-(4-fluorophenyl)butanoate (CID 166517423) is ethyl 3-(benzhydrylideneamino)-4,4,4-trifluoro-3-(4-fluorophenyl)butanoate.
What is the SMILES notation for ethyl 3-(benzhydrylideneamino)-4,4,4-trifluoro-3-(4-fluorophenyl)butanoate?
The canonical SMILES for ethyl 3-(benzhydrylideneamino)-4,4,4-trifluoro-3-(4-fluorophenyl)butanoate is CCOC(=O)CC(N=C(c1ccccc1)c1ccccc1)(c1ccc(F)cc1)C(F)(F)F.
What is the InChIKey of ethyl 3-(benzhydrylideneamino)-4,4,4-trifluoro-3-(4-fluorophenyl)butanoate?
The InChIKey is FEFKWQKBRIZVCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F4NO2/c1-2-32-22(31)17-24(25(27,28)29,20-13-15-21(26)16-14-20)30-23(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-16H,2,17H2,1H3.
What are the key properties of ethyl 3-(benzhydrylideneamino)-4,4,4-trifluoro-3-(4-fluorophenyl)butanoate?
ethyl 3-(benzhydrylideneamino)-4,4,4-trifluoro-3-(4-fluorophenyl)butanoate has a molecular weight of 443.44 g/mol, XLogP of 6.07, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(benzhydrylideneamino)-4,4,4-trifluoro-3-(4-fluorophenyl)butanoate is sourced from PubChem (CID 166517423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).