ethyl 2-(dimethylaminomethylideneamino)-2-(2-fluorophenyl)acetate

C13H17FN2O2 — CID 91727271

IUPACethyl 2-(dimethylaminomethylideneamino)-2-(2-fluorophenyl)acetate
SMILESCCOC(=O)C(/N=C/N(C)C)c1ccccc1F
InChIInChI=1S/C13H17FN2O2/c1-4-18-13(17)12(15-9-16(2)3)10-7-5-6-8-11(10)14/h5-9,12H,4H2,1-3H3/b15-9+
InChIKeyVKNHMWZXPJWSQC-OQLLNIDSSA-N
MW252.29 g/mol
LogP2.02
Rot. Bonds5

About ethyl 2-(dimethylaminomethylideneamino)-2-(2-fluorophenyl)acetate

ethyl 2-(dimethylaminomethylideneamino)-2-(2-fluorophenyl)acetate (PubChem CID 91727271) has the molecular formula C13H17FN2O2 and a molecular weight of 252.29 g/mol. Its IUPAC name is ethyl 2-(dimethylaminomethylideneamino)-2-(2-fluorophenyl)acetate.

Molecular Properties

Compound Nameethyl 2-(dimethylaminomethylideneamino)-2-(2-fluorophenyl)acetate
PubChem CID91727271
Molecular FormulaC13H17FN2O2
Molecular Weight252.29 g/mol
Exact Mass252.13
IUPAC Nameethyl 2-(dimethylaminomethylideneamino)-2-(2-fluorophenyl)acetate
SMILESCCOC(=O)C(/N=C/N(C)C)c1ccccc1F
InChIInChI=1S/C13H17FN2O2/c1-4-18-13(17)12(15-9-16(2)3)10-7-5-6-8-11(10)14/h5-9,12H,4H2,1-3H3/b15-9+
InChIKeyVKNHMWZXPJWSQC-OQLLNIDSSA-N
XLogP2.02
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(dimethylaminomethylideneamino)-2-(2-fluorophenyl)acetate?
The IUPAC name of ethyl 2-(dimethylaminomethylideneamino)-2-(2-fluorophenyl)acetate (CID 91727271) is ethyl 2-(dimethylaminomethylideneamino)-2-(2-fluorophenyl)acetate.
What is the SMILES notation for ethyl 2-(dimethylaminomethylideneamino)-2-(2-fluorophenyl)acetate?
The canonical SMILES for ethyl 2-(dimethylaminomethylideneamino)-2-(2-fluorophenyl)acetate is CCOC(=O)C(/N=C/N(C)C)c1ccccc1F.
What is the InChIKey of ethyl 2-(dimethylaminomethylideneamino)-2-(2-fluorophenyl)acetate?
The InChIKey is VKNHMWZXPJWSQC-OQLLNIDSSA-N. The full InChI is InChI=1S/C13H17FN2O2/c1-4-18-13(17)12(15-9-16(2)3)10-7-5-6-8-11(10)14/h5-9,12H,4H2,1-3H3/b15-9+.
What are the key properties of ethyl 2-(dimethylaminomethylideneamino)-2-(2-fluorophenyl)acetate?
ethyl 2-(dimethylaminomethylideneamino)-2-(2-fluorophenyl)acetate has a molecular weight of 252.29 g/mol, XLogP of 2.02, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(dimethylaminomethylideneamino)-2-(2-fluorophenyl)acetate is sourced from PubChem (CID 91727271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).