ethyl N-cyano-2-(2,4-difluorophenoxy)-2-methylpropanimidate

C13H14F2N2O2 — CID 87441232

IUPACethyl N-cyano-2-(2,4-difluorophenoxy)-2-methylpropanimidate
SMILESCCO/C(=N\C#N)C(C)(C)Oc1ccc(F)cc1F
InChIInChI=1S/C13H14F2N2O2/c1-4-18-12(17-8-16)13(2,3)19-11-6-5-9(14)7-10(11)15/h5-7H,4H2,1-3H3/b17-12-
InChIKeyRZMZXTIYYUCMCA-ATVHPVEESA-N
MW268.26 g/mol
LogP3.04
Rot. Bonds4

About ethyl N-cyano-2-(2,4-difluorophenoxy)-2-methylpropanimidate

ethyl N-cyano-2-(2,4-difluorophenoxy)-2-methylpropanimidate (PubChem CID 87441232) has the molecular formula C13H14F2N2O2 and a molecular weight of 268.26 g/mol. Its IUPAC name is ethyl N-cyano-2-(2,4-difluorophenoxy)-2-methylpropanimidate.

Molecular Properties

Compound Nameethyl N-cyano-2-(2,4-difluorophenoxy)-2-methylpropanimidate
PubChem CID87441232
Molecular FormulaC13H14F2N2O2
Molecular Weight268.26 g/mol
Exact Mass268.10
IUPAC Nameethyl N-cyano-2-(2,4-difluorophenoxy)-2-methylpropanimidate
SMILESCCO/C(=N\C#N)C(C)(C)Oc1ccc(F)cc1F
InChIInChI=1S/C13H14F2N2O2/c1-4-18-12(17-8-16)13(2,3)19-11-6-5-9(14)7-10(11)15/h5-7H,4H2,1-3H3/b17-12-
InChIKeyRZMZXTIYYUCMCA-ATVHPVEESA-N
XLogP3.04
TPSA54.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-(2,4-difluorophenoxy)-2-methylpropanenitrile
CID 57467467
2,4-difluoro-1-(2-methylbutan-2-yloxy)benzene;ethane
CID 144811143
ethane;1-ethoxy-2,4-difluorobenzene
CID 142043713
2-amino-4-(2,4-difluorophenoxy)-2-methylpentanenitrile
CID 64727389
ethyl 4-cyano-2-(2,4-difluorophenyl)-2-methylbutanoate
CID 117049641
ethyl 2-[4-(2,4-difluorophenoxy)but-2-ynylamino]-2-oxoacetate
CID 90577648
1-O-(2,4-difluorophenyl) 3-O-ethyl 2-ethylpropanedioate
CID 170923141
2-(2,4-difluorophenyl)-2-methylbutanenitrile
CID 117047762
2-(5-fluoro-2-methylphenoxy)-2-methylbutan-1-amine
CID 102986123
2-(2,4-difluorophenoxy)-2-methyl-N-(1-methylpiperidin-4-yl)propanamide
CID 25236365
tert-butyl-(2,4-difluorophenoxy)-dimethylsilane
CID 14811687
3-(2,4-difluorophenoxy)-2,2-dimethylpropanethioamide
CID 82085774

Frequently Asked Questions

What is the IUPAC name of ethyl N-cyano-2-(2,4-difluorophenoxy)-2-methylpropanimidate?
The IUPAC name of ethyl N-cyano-2-(2,4-difluorophenoxy)-2-methylpropanimidate (CID 87441232) is ethyl N-cyano-2-(2,4-difluorophenoxy)-2-methylpropanimidate.
What is the SMILES notation for ethyl N-cyano-2-(2,4-difluorophenoxy)-2-methylpropanimidate?
The canonical SMILES for ethyl N-cyano-2-(2,4-difluorophenoxy)-2-methylpropanimidate is CCO/C(=N\C#N)C(C)(C)Oc1ccc(F)cc1F.
What is the InChIKey of ethyl N-cyano-2-(2,4-difluorophenoxy)-2-methylpropanimidate?
The InChIKey is RZMZXTIYYUCMCA-ATVHPVEESA-N. The full InChI is InChI=1S/C13H14F2N2O2/c1-4-18-12(17-8-16)13(2,3)19-11-6-5-9(14)7-10(11)15/h5-7H,4H2,1-3H3/b17-12-.
What are the key properties of ethyl N-cyano-2-(2,4-difluorophenoxy)-2-methylpropanimidate?
ethyl N-cyano-2-(2,4-difluorophenoxy)-2-methylpropanimidate has a molecular weight of 268.26 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-cyano-2-(2,4-difluorophenoxy)-2-methylpropanimidate is sourced from PubChem (CID 87441232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).