ethyl (3E)-3-(dimethylhydrazinylidene)-2,2-difluoro-3-(4-fluorophenyl)propanoate

C13H15F3N2O2 — CID 177453438

IUPACethyl (3E)-3-(dimethylhydrazinylidene)-2,2-difluoro-3-(4-fluorophenyl)propanoate
SMILESCCOC(=O)C(F)(F)/C(=N/N(C)C)c1ccc(F)cc1
InChIInChI=1S/C13H15F3N2O2/c1-4-20-12(19)13(15,16)11(17-18(2)3)9-5-7-10(14)8-6-9/h5-8H,4H2,1-3H3/b17-11+
InChIKeyQRMDAOUIZJKLJX-GZTJUZNOSA-N
MW288.27 g/mol
LogP2.29
Rot. Bonds5

About ethyl (3E)-3-(dimethylhydrazinylidene)-2,2-difluoro-3-(4-fluorophenyl)propanoate

ethyl (3E)-3-(dimethylhydrazinylidene)-2,2-difluoro-3-(4-fluorophenyl)propanoate (PubChem CID 177453438) has the molecular formula C13H15F3N2O2 and a molecular weight of 288.27 g/mol. Its IUPAC name is ethyl (3E)-3-(dimethylhydrazinylidene)-2,2-difluoro-3-(4-fluorophenyl)propanoate.

Molecular Properties

Compound Nameethyl (3E)-3-(dimethylhydrazinylidene)-2,2-difluoro-3-(4-fluorophenyl)propanoate
PubChem CID177453438
Molecular FormulaC13H15F3N2O2
Molecular Weight288.27 g/mol
Exact Mass288.11
IUPAC Nameethyl (3E)-3-(dimethylhydrazinylidene)-2,2-difluoro-3-(4-fluorophenyl)propanoate
SMILESCCOC(=O)C(F)(F)/C(=N/N(C)C)c1ccc(F)cc1
InChIInChI=1S/C13H15F3N2O2/c1-4-20-12(19)13(15,16)11(17-18(2)3)9-5-7-10(14)8-6-9/h5-8H,4H2,1-3H3/b17-11+
InChIKeyQRMDAOUIZJKLJX-GZTJUZNOSA-N
XLogP2.29
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.27
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 (3E)-3-(dimethylhydrazinylidene)-2,2-difluoro-3-(4-fluorophenyl)propanoate?
The IUPAC name of ethyl (3E)-3-(dimethylhydrazinylidene)-2,2-difluoro-3-(4-fluorophenyl)propanoate (CID 177453438) is ethyl (3E)-3-(dimethylhydrazinylidene)-2,2-difluoro-3-(4-fluorophenyl)propanoate.
What is the SMILES notation for ethyl (3E)-3-(dimethylhydrazinylidene)-2,2-difluoro-3-(4-fluorophenyl)propanoate?
The canonical SMILES for ethyl (3E)-3-(dimethylhydrazinylidene)-2,2-difluoro-3-(4-fluorophenyl)propanoate is CCOC(=O)C(F)(F)/C(=N/N(C)C)c1ccc(F)cc1.
What is the InChIKey of ethyl (3E)-3-(dimethylhydrazinylidene)-2,2-difluoro-3-(4-fluorophenyl)propanoate?
The InChIKey is QRMDAOUIZJKLJX-GZTJUZNOSA-N. The full InChI is InChI=1S/C13H15F3N2O2/c1-4-20-12(19)13(15,16)11(17-18(2)3)9-5-7-10(14)8-6-9/h5-8H,4H2,1-3H3/b17-11+.
What are the key properties of ethyl (3E)-3-(dimethylhydrazinylidene)-2,2-difluoro-3-(4-fluorophenyl)propanoate?
ethyl (3E)-3-(dimethylhydrazinylidene)-2,2-difluoro-3-(4-fluorophenyl)propanoate has a molecular weight of 288.27 g/mol, XLogP of 2.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3E)-3-(dimethylhydrazinylidene)-2,2-difluoro-3-(4-fluorophenyl)propanoate is sourced from PubChem (CID 177453438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).