ethyl 5-(4-fluorophenyl)-3-iminopentanoate

C13H16FNO2 — CID 91509386

IUPACethyl 5-(4-fluorophenyl)-3-iminopentanoate
SMILES[H]/N=C(/CCc1ccc(F)cc1)CC(=O)OCC
InChIInChI=1S/C13H16FNO2/c1-2-17-13(16)9-12(15)8-5-10-3-6-11(14)7-4-10/h3-4,6-7,15H,2,5,8-9H2,1H3/b15-12-
InChIKeyFIWWEYXQCRGGOH-QINSGFPZSA-N
MW237.27 g/mol
LogP2.73
Rot. Bonds6

About ethyl 5-(4-fluorophenyl)-3-iminopentanoate

ethyl 5-(4-fluorophenyl)-3-iminopentanoate (PubChem CID 91509386) has the molecular formula C13H16FNO2 and a molecular weight of 237.27 g/mol. Its IUPAC name is ethyl 5-(4-fluorophenyl)-3-iminopentanoate.

Molecular Properties

Compound Nameethyl 5-(4-fluorophenyl)-3-iminopentanoate
PubChem CID91509386
Molecular FormulaC13H16FNO2
Molecular Weight237.27 g/mol
Exact Mass237.12
IUPAC Nameethyl 5-(4-fluorophenyl)-3-iminopentanoate
SMILES[H]/N=C(/CCc1ccc(F)cc1)CC(=O)OCC
InChIInChI=1S/C13H16FNO2/c1-2-17-13(16)9-12(15)8-5-10-3-6-11(14)7-4-10/h3-4,6-7,15H,2,5,8-9H2,1H3/b15-12-
InChIKeyFIWWEYXQCRGGOH-QINSGFPZSA-N
XLogP2.73
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.27
LogP ≤ 52.73
H-Bond Donors ≤ 51
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 5-(4-fluorophenyl)-3-iminopentanoate?
The IUPAC name of ethyl 5-(4-fluorophenyl)-3-iminopentanoate (CID 91509386) is ethyl 5-(4-fluorophenyl)-3-iminopentanoate.
What is the SMILES notation for ethyl 5-(4-fluorophenyl)-3-iminopentanoate?
The canonical SMILES for ethyl 5-(4-fluorophenyl)-3-iminopentanoate is [H]/N=C(/CCc1ccc(F)cc1)CC(=O)OCC.
What is the InChIKey of ethyl 5-(4-fluorophenyl)-3-iminopentanoate?
The InChIKey is FIWWEYXQCRGGOH-QINSGFPZSA-N. The full InChI is InChI=1S/C13H16FNO2/c1-2-17-13(16)9-12(15)8-5-10-3-6-11(14)7-4-10/h3-4,6-7,15H,2,5,8-9H2,1H3/b15-12-.
What are the key properties of ethyl 5-(4-fluorophenyl)-3-iminopentanoate?
ethyl 5-(4-fluorophenyl)-3-iminopentanoate has a molecular weight of 237.27 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-fluorophenyl)-3-iminopentanoate is sourced from PubChem (CID 91509386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).