ethyl 4-[2-(2-fluoroethylimino)hydrazinyl]-3-propanoylbenzoate

C14H18FN3O3 — CID 134985050

IUPACethyl 4-[2-(2-fluoroethylimino)hydrazinyl]-3-propanoylbenzoate
SMILESCCOC(=O)c1ccc(N/N=N/CCF)c(C(=O)CC)c1
InChIInChI=1S/C14H18FN3O3/c1-3-13(19)11-9-10(14(20)21-4-2)5-6-12(11)17-18-16-8-7-15/h5-6,9H,3-4,7-8H2,1-2H3,(H,16,17)
InChIKeyZDWYXPVDYFWOCD-UHFFFAOYSA-N
MW295.31 g/mol
LogP3.20
Rot. Bonds8

About ethyl 4-[2-(2-fluoroethylimino)hydrazinyl]-3-propanoylbenzoate

ethyl 4-[2-(2-fluoroethylimino)hydrazinyl]-3-propanoylbenzoate (PubChem CID 134985050) has the molecular formula C14H18FN3O3 and a molecular weight of 295.31 g/mol. Its IUPAC name is ethyl 4-[2-(2-fluoroethylimino)hydrazinyl]-3-propanoylbenzoate.

Molecular Properties

Compound Nameethyl 4-[2-(2-fluoroethylimino)hydrazinyl]-3-propanoylbenzoate
PubChem CID134985050
Molecular FormulaC14H18FN3O3
Molecular Weight295.31 g/mol
Exact Mass295.13
IUPAC Nameethyl 4-[2-(2-fluoroethylimino)hydrazinyl]-3-propanoylbenzoate
SMILESCCOC(=O)c1ccc(N/N=N/CCF)c(C(=O)CC)c1
InChIInChI=1S/C14H18FN3O3/c1-3-13(19)11-9-10(14(20)21-4-2)5-6-12(11)17-18-16-8-7-15/h5-6,9H,3-4,7-8H2,1-2H3,(H,16,17)
InChIKeyZDWYXPVDYFWOCD-UHFFFAOYSA-N
XLogP3.20
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(2-fluoroethylimino)hydrazinyl]-3-propanoylbenzoate?
The IUPAC name of ethyl 4-[2-(2-fluoroethylimino)hydrazinyl]-3-propanoylbenzoate (CID 134985050) is ethyl 4-[2-(2-fluoroethylimino)hydrazinyl]-3-propanoylbenzoate.
What is the SMILES notation for ethyl 4-[2-(2-fluoroethylimino)hydrazinyl]-3-propanoylbenzoate?
The canonical SMILES for ethyl 4-[2-(2-fluoroethylimino)hydrazinyl]-3-propanoylbenzoate is CCOC(=O)c1ccc(N/N=N/CCF)c(C(=O)CC)c1.
What is the InChIKey of ethyl 4-[2-(2-fluoroethylimino)hydrazinyl]-3-propanoylbenzoate?
The InChIKey is ZDWYXPVDYFWOCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O3/c1-3-13(19)11-9-10(14(20)21-4-2)5-6-12(11)17-18-16-8-7-15/h5-6,9H,3-4,7-8H2,1-2H3,(H,16,17).
What are the key properties of ethyl 4-[2-(2-fluoroethylimino)hydrazinyl]-3-propanoylbenzoate?
ethyl 4-[2-(2-fluoroethylimino)hydrazinyl]-3-propanoylbenzoate has a molecular weight of 295.31 g/mol, XLogP of 3.20, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(2-fluoroethylimino)hydrazinyl]-3-propanoylbenzoate is sourced from PubChem (CID 134985050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).