ethyl 5-(benzylamino)-4,4-difluoro-3-oxo-5-phenylpentanoate

C20H21F2NO3 — CID 101194888

IUPACethyl 5-(benzylamino)-4,4-difluoro-3-oxo-5-phenylpentanoate
SMILESCCOC(=O)CC(=O)C(F)(F)C(NCc1ccccc1)c1ccccc1
InChIInChI=1S/C20H21F2NO3/c1-2-26-18(25)13-17(24)20(21,22)19(16-11-7-4-8-12-16)23-14-15-9-5-3-6-10-15/h3-12,19,23H,2,13-14H2,1H3
InChIKeyDLKBBDZBAZJRRI-UHFFFAOYSA-N
MW361.39 g/mol
LogP3.68
Rot. Bonds9

About ethyl 5-(benzylamino)-4,4-difluoro-3-oxo-5-phenylpentanoate

ethyl 5-(benzylamino)-4,4-difluoro-3-oxo-5-phenylpentanoate (PubChem CID 101194888) has the molecular formula C20H21F2NO3 and a molecular weight of 361.39 g/mol. Its IUPAC name is ethyl 5-(benzylamino)-4,4-difluoro-3-oxo-5-phenylpentanoate.

Molecular Properties

Compound Nameethyl 5-(benzylamino)-4,4-difluoro-3-oxo-5-phenylpentanoate
PubChem CID101194888
Molecular FormulaC20H21F2NO3
Molecular Weight361.39 g/mol
Exact Mass361.15
IUPAC Nameethyl 5-(benzylamino)-4,4-difluoro-3-oxo-5-phenylpentanoate
SMILESCCOC(=O)CC(=O)C(F)(F)C(NCc1ccccc1)c1ccccc1
InChIInChI=1S/C20H21F2NO3/c1-2-26-18(25)13-17(24)20(21,22)19(16-11-7-4-8-12-16)23-14-15-9-5-3-6-10-15/h3-12,19,23H,2,13-14H2,1H3
InChIKeyDLKBBDZBAZJRRI-UHFFFAOYSA-N
XLogP3.68
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(benzylamino)-4,4-difluoro-3-oxo-5-phenylpentanoate?
The IUPAC name of ethyl 5-(benzylamino)-4,4-difluoro-3-oxo-5-phenylpentanoate (CID 101194888) is ethyl 5-(benzylamino)-4,4-difluoro-3-oxo-5-phenylpentanoate.
What is the SMILES notation for ethyl 5-(benzylamino)-4,4-difluoro-3-oxo-5-phenylpentanoate?
The canonical SMILES for ethyl 5-(benzylamino)-4,4-difluoro-3-oxo-5-phenylpentanoate is CCOC(=O)CC(=O)C(F)(F)C(NCc1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 5-(benzylamino)-4,4-difluoro-3-oxo-5-phenylpentanoate?
The InChIKey is DLKBBDZBAZJRRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2NO3/c1-2-26-18(25)13-17(24)20(21,22)19(16-11-7-4-8-12-16)23-14-15-9-5-3-6-10-15/h3-12,19,23H,2,13-14H2,1H3.
What are the key properties of ethyl 5-(benzylamino)-4,4-difluoro-3-oxo-5-phenylpentanoate?
ethyl 5-(benzylamino)-4,4-difluoro-3-oxo-5-phenylpentanoate has a molecular weight of 361.39 g/mol, XLogP of 3.68, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(benzylamino)-4,4-difluoro-3-oxo-5-phenylpentanoate is sourced from PubChem (CID 101194888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).