ethyl (2S)-2-(benzhydrylideneamino)-4-fluoro-4-methylpentanoate

C21H24FNO2 — CID 118703503

IUPACethyl (2S)-2-(benzhydrylideneamino)-4-fluoro-4-methylpentanoate
SMILESCCOC(=O)[C@H](CC(C)(C)F)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H24FNO2/c1-4-25-20(24)18(15-21(2,3)22)23-19(16-11-7-5-8-12-16)17-13-9-6-10-14-17/h5-14,18H,4,15H2,1-3H3/t18-/m0/s1
InChIKeyZRIOEWNMVJBSNR-SFHVURJKSA-N
MW341.43 g/mol
LogP4.59
Rot. Bonds7

About ethyl (2S)-2-(benzhydrylideneamino)-4-fluoro-4-methylpentanoate

ethyl (2S)-2-(benzhydrylideneamino)-4-fluoro-4-methylpentanoate (PubChem CID 118703503) has the molecular formula C21H24FNO2 and a molecular weight of 341.43 g/mol. Its IUPAC name is ethyl (2S)-2-(benzhydrylideneamino)-4-fluoro-4-methylpentanoate.

Molecular Properties

Compound Nameethyl (2S)-2-(benzhydrylideneamino)-4-fluoro-4-methylpentanoate
PubChem CID118703503
Molecular FormulaC21H24FNO2
Molecular Weight341.43 g/mol
Exact Mass341.18
IUPAC Nameethyl (2S)-2-(benzhydrylideneamino)-4-fluoro-4-methylpentanoate
SMILESCCOC(=O)[C@H](CC(C)(C)F)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H24FNO2/c1-4-25-20(24)18(15-21(2,3)22)23-19(16-11-7-5-8-12-16)17-13-9-6-10-14-17/h5-14,18H,4,15H2,1-3H3/t18-/m0/s1
InChIKeyZRIOEWNMVJBSNR-SFHVURJKSA-N
XLogP4.59
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 54.59
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 (2S)-2-(benzhydrylideneamino)-4-fluoro-4-methylpentanoate?
The IUPAC name of ethyl (2S)-2-(benzhydrylideneamino)-4-fluoro-4-methylpentanoate (CID 118703503) is ethyl (2S)-2-(benzhydrylideneamino)-4-fluoro-4-methylpentanoate.
What is the SMILES notation for ethyl (2S)-2-(benzhydrylideneamino)-4-fluoro-4-methylpentanoate?
The canonical SMILES for ethyl (2S)-2-(benzhydrylideneamino)-4-fluoro-4-methylpentanoate is CCOC(=O)[C@H](CC(C)(C)F)N=C(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl (2S)-2-(benzhydrylideneamino)-4-fluoro-4-methylpentanoate?
The InChIKey is ZRIOEWNMVJBSNR-SFHVURJKSA-N. The full InChI is InChI=1S/C21H24FNO2/c1-4-25-20(24)18(15-21(2,3)22)23-19(16-11-7-5-8-12-16)17-13-9-6-10-14-17/h5-14,18H,4,15H2,1-3H3/t18-/m0/s1.
What are the key properties of ethyl (2S)-2-(benzhydrylideneamino)-4-fluoro-4-methylpentanoate?
ethyl (2S)-2-(benzhydrylideneamino)-4-fluoro-4-methylpentanoate has a molecular weight of 341.43 g/mol, XLogP of 4.59, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(benzhydrylideneamino)-4-fluoro-4-methylpentanoate is sourced from PubChem (CID 118703503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).