ethyl 3-(benzhydrylideneamino)-2,4,4-trifluoro-3-(4-fluorophenyl)butanoate

C25H21F4NO2 — CID 175457706

IUPACethyl 3-(benzhydrylideneamino)-2,4,4-trifluoro-3-(4-fluorophenyl)butanoate
SMILESCCOC(=O)C(F)C(N=C(c1ccccc1)c1ccccc1)(c1ccc(F)cc1)C(F)F
InChIInChI=1S/C25H21F4NO2/c1-2-32-23(31)22(27)25(24(28)29,19-13-15-20(26)16-14-19)30-21(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-16,22,24H,2H2,1H3
InChIKeyIHBMGTNCXARNES-UHFFFAOYSA-N
MW443.44 g/mol
LogP5.72
Rot. Bonds8

About ethyl 3-(benzhydrylideneamino)-2,4,4-trifluoro-3-(4-fluorophenyl)butanoate

ethyl 3-(benzhydrylideneamino)-2,4,4-trifluoro-3-(4-fluorophenyl)butanoate (PubChem CID 175457706) has the molecular formula C25H21F4NO2 and a molecular weight of 443.44 g/mol. Its IUPAC name is ethyl 3-(benzhydrylideneamino)-2,4,4-trifluoro-3-(4-fluorophenyl)butanoate.

Molecular Properties

Compound Nameethyl 3-(benzhydrylideneamino)-2,4,4-trifluoro-3-(4-fluorophenyl)butanoate
PubChem CID175457706
Molecular FormulaC25H21F4NO2
Molecular Weight443.44 g/mol
Exact Mass443.15
IUPAC Nameethyl 3-(benzhydrylideneamino)-2,4,4-trifluoro-3-(4-fluorophenyl)butanoate
SMILESCCOC(=O)C(F)C(N=C(c1ccccc1)c1ccccc1)(c1ccc(F)cc1)C(F)F
InChIInChI=1S/C25H21F4NO2/c1-2-32-23(31)22(27)25(24(28)29,19-13-15-20(26)16-14-19)30-21(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-16,22,24H,2H2,1H3
InChIKeyIHBMGTNCXARNES-UHFFFAOYSA-N
XLogP5.72
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.44
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(benzhydrylideneamino)-2,4,4-trifluoro-3-(4-fluorophenyl)butanoate?
The IUPAC name of ethyl 3-(benzhydrylideneamino)-2,4,4-trifluoro-3-(4-fluorophenyl)butanoate (CID 175457706) is ethyl 3-(benzhydrylideneamino)-2,4,4-trifluoro-3-(4-fluorophenyl)butanoate.
What is the SMILES notation for ethyl 3-(benzhydrylideneamino)-2,4,4-trifluoro-3-(4-fluorophenyl)butanoate?
The canonical SMILES for ethyl 3-(benzhydrylideneamino)-2,4,4-trifluoro-3-(4-fluorophenyl)butanoate is CCOC(=O)C(F)C(N=C(c1ccccc1)c1ccccc1)(c1ccc(F)cc1)C(F)F.
What is the InChIKey of ethyl 3-(benzhydrylideneamino)-2,4,4-trifluoro-3-(4-fluorophenyl)butanoate?
The InChIKey is IHBMGTNCXARNES-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F4NO2/c1-2-32-23(31)22(27)25(24(28)29,19-13-15-20(26)16-14-19)30-21(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-16,22,24H,2H2,1H3.
What are the key properties of ethyl 3-(benzhydrylideneamino)-2,4,4-trifluoro-3-(4-fluorophenyl)butanoate?
ethyl 3-(benzhydrylideneamino)-2,4,4-trifluoro-3-(4-fluorophenyl)butanoate has a molecular weight of 443.44 g/mol, XLogP of 5.72, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(benzhydrylideneamino)-2,4,4-trifluoro-3-(4-fluorophenyl)butanoate is sourced from PubChem (CID 175457706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).