methyl 3-(dimethylaminomethylideneamino)-3-(4-fluorophenyl)propanoate

C13H17FN2O2 — CID 91727273

IUPACmethyl 3-(dimethylaminomethylideneamino)-3-(4-fluorophenyl)propanoate
SMILESCOC(=O)CC(/N=C/N(C)C)c1ccc(F)cc1
InChIInChI=1S/C13H17FN2O2/c1-16(2)9-15-12(8-13(17)18-3)10-4-6-11(14)7-5-10/h4-7,9,12H,8H2,1-3H3/b15-9+
InChIKeyFFMCISCRMFDWSV-OQLLNIDSSA-N
MW252.29 g/mol
LogP2.02
Rot. Bonds5

About methyl 3-(dimethylaminomethylideneamino)-3-(4-fluorophenyl)propanoate

methyl 3-(dimethylaminomethylideneamino)-3-(4-fluorophenyl)propanoate (PubChem CID 91727273) has the molecular formula C13H17FN2O2 and a molecular weight of 252.29 g/mol. Its IUPAC name is methyl 3-(dimethylaminomethylideneamino)-3-(4-fluorophenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-(dimethylaminomethylideneamino)-3-(4-fluorophenyl)propanoate
PubChem CID91727273
Molecular FormulaC13H17FN2O2
Molecular Weight252.29 g/mol
Exact Mass252.13
IUPAC Namemethyl 3-(dimethylaminomethylideneamino)-3-(4-fluorophenyl)propanoate
SMILESCOC(=O)CC(/N=C/N(C)C)c1ccc(F)cc1
InChIInChI=1S/C13H17FN2O2/c1-16(2)9-15-12(8-13(17)18-3)10-4-6-11(14)7-5-10/h4-7,9,12H,8H2,1-3H3/b15-9+
InChIKeyFFMCISCRMFDWSV-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 methyl 3-(dimethylaminomethylideneamino)-3-(4-fluorophenyl)propanoate?
The IUPAC name of methyl 3-(dimethylaminomethylideneamino)-3-(4-fluorophenyl)propanoate (CID 91727273) is methyl 3-(dimethylaminomethylideneamino)-3-(4-fluorophenyl)propanoate.
What is the SMILES notation for methyl 3-(dimethylaminomethylideneamino)-3-(4-fluorophenyl)propanoate?
The canonical SMILES for methyl 3-(dimethylaminomethylideneamino)-3-(4-fluorophenyl)propanoate is COC(=O)CC(/N=C/N(C)C)c1ccc(F)cc1.
What is the InChIKey of methyl 3-(dimethylaminomethylideneamino)-3-(4-fluorophenyl)propanoate?
The InChIKey is FFMCISCRMFDWSV-OQLLNIDSSA-N. The full InChI is InChI=1S/C13H17FN2O2/c1-16(2)9-15-12(8-13(17)18-3)10-4-6-11(14)7-5-10/h4-7,9,12H,8H2,1-3H3/b15-9+.
What are the key properties of methyl 3-(dimethylaminomethylideneamino)-3-(4-fluorophenyl)propanoate?
methyl 3-(dimethylaminomethylideneamino)-3-(4-fluorophenyl)propanoate 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 methyl 3-(dimethylaminomethylideneamino)-3-(4-fluorophenyl)propanoate is sourced from PubChem (CID 91727273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).