ethyl (3E)-3-(dimethylhydrazinylidene)-2,2-difluoro-3-(2,4,6-trimethylphenyl)propanoate

C16H22F2N2O2 — CID 135030966

IUPACethyl (3E)-3-(dimethylhydrazinylidene)-2,2-difluoro-3-(2,4,6-trimethylphenyl)propanoate
SMILESCCOC(=O)C(F)(F)/C(=N/N(C)C)c1c(C)cc(C)cc1C
InChIInChI=1S/C16H22F2N2O2/c1-7-22-15(21)16(17,18)14(19-20(5)6)13-11(3)8-10(2)9-12(13)4/h8-9H,7H2,1-6H3/b19-14+
InChIKeyZAVGLELDBLTHCA-XMHGGMMESA-N
MW312.36 g/mol
LogP3.08
Rot. Bonds5

About ethyl (3E)-3-(dimethylhydrazinylidene)-2,2-difluoro-3-(2,4,6-trimethylphenyl)propanoate

ethyl (3E)-3-(dimethylhydrazinylidene)-2,2-difluoro-3-(2,4,6-trimethylphenyl)propanoate (PubChem CID 135030966) has the molecular formula C16H22F2N2O2 and a molecular weight of 312.36 g/mol. Its IUPAC name is ethyl (3E)-3-(dimethylhydrazinylidene)-2,2-difluoro-3-(2,4,6-trimethylphenyl)propanoate.

Molecular Properties

Compound Nameethyl (3E)-3-(dimethylhydrazinylidene)-2,2-difluoro-3-(2,4,6-trimethylphenyl)propanoate
PubChem CID135030966
Molecular FormulaC16H22F2N2O2
Molecular Weight312.36 g/mol
Exact Mass312.16
IUPAC Nameethyl (3E)-3-(dimethylhydrazinylidene)-2,2-difluoro-3-(2,4,6-trimethylphenyl)propanoate
SMILESCCOC(=O)C(F)(F)/C(=N/N(C)C)c1c(C)cc(C)cc1C
InChIInChI=1S/C16H22F2N2O2/c1-7-22-15(21)16(17,18)14(19-20(5)6)13-11(3)8-10(2)9-12(13)4/h8-9H,7H2,1-6H3/b19-14+
InChIKeyZAVGLELDBLTHCA-XMHGGMMESA-N
XLogP3.08
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 53.08
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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Related Compounds

ethyl 2,2-difluoro-2-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]-2-methylphenyl]acetate
CID 162398992
ethyl 2,2-difluoro-2-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]-2,6-dimethylphenyl]acetate
CID 162398994
Ethyl 6-ethyl-3-methyl-5-[2-(trifluoromethyl)phenyl]-4,5-dihydropyridazine-4-carboxylate
CID 57045348
Propyl 6-(2-ethoxyethyl)-3-methyl-5-[2-(trifluoromethyl)phenyl]-4,5-dihydropyridazine-4-carboxylate
CID 57159119
Ethyl 2-diazo-2-[2-ethyl-3,5-bis(trifluoromethyl)phenyl]acetate
CID 141216761
Ethyl 2-imino-2-[5-methyl-2-(trifluoromethyl)phenyl]acetate
CID 142411248
Ethyl 2-imino-2-[2-methyl-5-(trifluoromethyl)phenyl]acetate
CID 142411252
Methyl 2-diazo-3-(2,4,6-trimethylphenyl)propanoate
CID 75298038
2,2-Difluoro-3-(morpholinoimino)-3-(4-methylphenyl)propionic acid ethyl ester
CID 132583776
2,2-Difluoro-3-(morpholinoimino)-3-(3,4-dimethylphenyl)propionic acid ethyl ester
CID 132583779
ethyl (3E)-2,2-difluoro-3-(2-methylphenyl)-3-morpholin-4-yliminopropanoate
CID 172941756
ethyl (3E)-3-(dimethylhydrazinylidene)-2,2-difluoro-3-(4-fluorophenyl)propanoate
CID 177453438

Frequently Asked Questions

What is the IUPAC name of ethyl (3E)-3-(dimethylhydrazinylidene)-2,2-difluoro-3-(2,4,6-trimethylphenyl)propanoate?
The IUPAC name of ethyl (3E)-3-(dimethylhydrazinylidene)-2,2-difluoro-3-(2,4,6-trimethylphenyl)propanoate (CID 135030966) is ethyl (3E)-3-(dimethylhydrazinylidene)-2,2-difluoro-3-(2,4,6-trimethylphenyl)propanoate.
What is the SMILES notation for ethyl (3E)-3-(dimethylhydrazinylidene)-2,2-difluoro-3-(2,4,6-trimethylphenyl)propanoate?
The canonical SMILES for ethyl (3E)-3-(dimethylhydrazinylidene)-2,2-difluoro-3-(2,4,6-trimethylphenyl)propanoate is CCOC(=O)C(F)(F)/C(=N/N(C)C)c1c(C)cc(C)cc1C.
What is the InChIKey of ethyl (3E)-3-(dimethylhydrazinylidene)-2,2-difluoro-3-(2,4,6-trimethylphenyl)propanoate?
The InChIKey is ZAVGLELDBLTHCA-XMHGGMMESA-N. The full InChI is InChI=1S/C16H22F2N2O2/c1-7-22-15(21)16(17,18)14(19-20(5)6)13-11(3)8-10(2)9-12(13)4/h8-9H,7H2,1-6H3/b19-14+.
What are the key properties of ethyl (3E)-3-(dimethylhydrazinylidene)-2,2-difluoro-3-(2,4,6-trimethylphenyl)propanoate?
ethyl (3E)-3-(dimethylhydrazinylidene)-2,2-difluoro-3-(2,4,6-trimethylphenyl)propanoate has a molecular weight of 312.36 g/mol, XLogP of 3.08, 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-(2,4,6-trimethylphenyl)propanoate is sourced from PubChem (CID 135030966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).