ethyl (2R)-2-(benzhydrylideneamino)-5-cyclopropyl-4,4-difluoropentanoate

C23H25F2NO2 — CID 87213906

IUPACethyl (2R)-2-(benzhydrylideneamino)-5-cyclopropyl-4,4-difluoropentanoate
SMILESCCOC(=O)[C@@H](CC(F)(F)CC1CC1)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H25F2NO2/c1-2-28-22(27)20(16-23(24,25)15-17-13-14-17)26-21(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,17,20H,2,13-16H2,1H3/t20-/m1/s1
InChIKeyOKMJBZYBLFYOLX-HXUWFJFHSA-N
MW385.45 g/mol
LogP5.28
Rot. Bonds9

About ethyl (2R)-2-(benzhydrylideneamino)-5-cyclopropyl-4,4-difluoropentanoate

ethyl (2R)-2-(benzhydrylideneamino)-5-cyclopropyl-4,4-difluoropentanoate (PubChem CID 87213906) has the molecular formula C23H25F2NO2 and a molecular weight of 385.45 g/mol. Its IUPAC name is ethyl (2R)-2-(benzhydrylideneamino)-5-cyclopropyl-4,4-difluoropentanoate.

Molecular Properties

Compound Nameethyl (2R)-2-(benzhydrylideneamino)-5-cyclopropyl-4,4-difluoropentanoate
PubChem CID87213906
Molecular FormulaC23H25F2NO2
Molecular Weight385.45 g/mol
Exact Mass385.19
IUPAC Nameethyl (2R)-2-(benzhydrylideneamino)-5-cyclopropyl-4,4-difluoropentanoate
SMILESCCOC(=O)[C@@H](CC(F)(F)CC1CC1)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H25F2NO2/c1-2-28-22(27)20(16-23(24,25)15-17-13-14-17)26-21(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,17,20H,2,13-16H2,1H3/t20-/m1/s1
InChIKeyOKMJBZYBLFYOLX-HXUWFJFHSA-N
XLogP5.28
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.45
LogP ≤ 55.28
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 (2R)-2-(benzhydrylideneamino)-5-cyclopropyl-4,4-difluoropentanoate?
The IUPAC name of ethyl (2R)-2-(benzhydrylideneamino)-5-cyclopropyl-4,4-difluoropentanoate (CID 87213906) is ethyl (2R)-2-(benzhydrylideneamino)-5-cyclopropyl-4,4-difluoropentanoate.
What is the SMILES notation for ethyl (2R)-2-(benzhydrylideneamino)-5-cyclopropyl-4,4-difluoropentanoate?
The canonical SMILES for ethyl (2R)-2-(benzhydrylideneamino)-5-cyclopropyl-4,4-difluoropentanoate is CCOC(=O)[C@@H](CC(F)(F)CC1CC1)N=C(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl (2R)-2-(benzhydrylideneamino)-5-cyclopropyl-4,4-difluoropentanoate?
The InChIKey is OKMJBZYBLFYOLX-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H25F2NO2/c1-2-28-22(27)20(16-23(24,25)15-17-13-14-17)26-21(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,17,20H,2,13-16H2,1H3/t20-/m1/s1.
What are the key properties of ethyl (2R)-2-(benzhydrylideneamino)-5-cyclopropyl-4,4-difluoropentanoate?
ethyl (2R)-2-(benzhydrylideneamino)-5-cyclopropyl-4,4-difluoropentanoate has a molecular weight of 385.45 g/mol, XLogP of 5.28, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-(benzhydrylideneamino)-5-cyclopropyl-4,4-difluoropentanoate is sourced from PubChem (CID 87213906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).