ethyl 2-(benzhydrylideneamino)-2-[(1R,5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]acetate

C23H23F2NO2 — CID 58501776

IUPACethyl 2-(benzhydrylideneamino)-2-[(1R,5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]acetate
SMILESCCOC(=O)C(N=C(c1ccccc1)c1ccccc1)C1C[C@@H]2[C@H](C1)C2(F)F
InChIInChI=1S/C23H23F2NO2/c1-2-28-22(27)21(17-13-18-19(14-17)23(18,24)25)26-20(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17-19,21H,2,13-14H2,1H3/t17?,18-,19+,21?
InChIKeyNCNVFQYIYKPLDB-SGBLEOHJSA-N
MW383.44 g/mol
LogP4.75
Rot. Bonds6

About ethyl 2-(benzhydrylideneamino)-2-[(1R,5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]acetate

ethyl 2-(benzhydrylideneamino)-2-[(1R,5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]acetate (PubChem CID 58501776) has the molecular formula C23H23F2NO2 and a molecular weight of 383.44 g/mol. Its IUPAC name is ethyl 2-(benzhydrylideneamino)-2-[(1R,5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]acetate.

Molecular Properties

Compound Nameethyl 2-(benzhydrylideneamino)-2-[(1R,5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]acetate
PubChem CID58501776
Molecular FormulaC23H23F2NO2
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Nameethyl 2-(benzhydrylideneamino)-2-[(1R,5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]acetate
SMILESCCOC(=O)C(N=C(c1ccccc1)c1ccccc1)C1C[C@@H]2[C@H](C1)C2(F)F
InChIInChI=1S/C23H23F2NO2/c1-2-28-22(27)21(17-13-18-19(14-17)23(18,24)25)26-20(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17-19,21H,2,13-14H2,1H3/t17?,18-,19+,21?
InChIKeyNCNVFQYIYKPLDB-SGBLEOHJSA-N
XLogP4.75
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 54.75
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 2-(benzhydrylideneamino)-2-[(1R,5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]acetate?
The IUPAC name of ethyl 2-(benzhydrylideneamino)-2-[(1R,5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]acetate (CID 58501776) is ethyl 2-(benzhydrylideneamino)-2-[(1R,5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]acetate.
What is the SMILES notation for ethyl 2-(benzhydrylideneamino)-2-[(1R,5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]acetate?
The canonical SMILES for ethyl 2-(benzhydrylideneamino)-2-[(1R,5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]acetate is CCOC(=O)C(N=C(c1ccccc1)c1ccccc1)C1C[C@@H]2[C@H](C1)C2(F)F.
What is the InChIKey of ethyl 2-(benzhydrylideneamino)-2-[(1R,5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]acetate?
The InChIKey is NCNVFQYIYKPLDB-SGBLEOHJSA-N. The full InChI is InChI=1S/C23H23F2NO2/c1-2-28-22(27)21(17-13-18-19(14-17)23(18,24)25)26-20(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17-19,21H,2,13-14H2,1H3/t17?,18-,19+,21?.
What are the key properties of ethyl 2-(benzhydrylideneamino)-2-[(1R,5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]acetate?
ethyl 2-(benzhydrylideneamino)-2-[(1R,5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]acetate has a molecular weight of 383.44 g/mol, XLogP of 4.75, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzhydrylideneamino)-2-[(1R,5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]acetate is sourced from PubChem (CID 58501776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).