methyl 2-(dimethylaminomethylideneamino)-3-(fluoromethoxy)benzoate

C12H15FN2O3 — CID 157040710

IUPACmethyl 2-(dimethylaminomethylideneamino)-3-(fluoromethoxy)benzoate
SMILESCOC(=O)c1cccc(OCF)c1/N=C/N(C)C
InChIInChI=1S/C12H15FN2O3/c1-15(2)8-14-11-9(12(16)17-3)5-4-6-10(11)18-7-13/h4-6,8H,7H2,1-3H3/b14-8+
InChIKeyAMQYSAQGEUSHHV-RIYZIHGNSA-N
MW254.26 g/mol
LogP2.00
Rot. Bonds5

About methyl 2-(dimethylaminomethylideneamino)-3-(fluoromethoxy)benzoate

methyl 2-(dimethylaminomethylideneamino)-3-(fluoromethoxy)benzoate (PubChem CID 157040710) has the molecular formula C12H15FN2O3 and a molecular weight of 254.26 g/mol. Its IUPAC name is methyl 2-(dimethylaminomethylideneamino)-3-(fluoromethoxy)benzoate.

Molecular Properties

Compound Namemethyl 2-(dimethylaminomethylideneamino)-3-(fluoromethoxy)benzoate
PubChem CID157040710
Molecular FormulaC12H15FN2O3
Molecular Weight254.26 g/mol
Exact Mass254.11
IUPAC Namemethyl 2-(dimethylaminomethylideneamino)-3-(fluoromethoxy)benzoate
SMILESCOC(=O)c1cccc(OCF)c1/N=C/N(C)C
InChIInChI=1S/C12H15FN2O3/c1-15(2)8-14-11-9(12(16)17-3)5-4-6-10(11)18-7-13/h4-6,8H,7H2,1-3H3/b14-8+
InChIKeyAMQYSAQGEUSHHV-RIYZIHGNSA-N
XLogP2.00
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-(dimethylaminomethylideneamino)-3-(fluoromethoxy)benzoate?
The IUPAC name of methyl 2-(dimethylaminomethylideneamino)-3-(fluoromethoxy)benzoate (CID 157040710) is methyl 2-(dimethylaminomethylideneamino)-3-(fluoromethoxy)benzoate.
What is the SMILES notation for methyl 2-(dimethylaminomethylideneamino)-3-(fluoromethoxy)benzoate?
The canonical SMILES for methyl 2-(dimethylaminomethylideneamino)-3-(fluoromethoxy)benzoate is COC(=O)c1cccc(OCF)c1/N=C/N(C)C.
What is the InChIKey of methyl 2-(dimethylaminomethylideneamino)-3-(fluoromethoxy)benzoate?
The InChIKey is AMQYSAQGEUSHHV-RIYZIHGNSA-N. The full InChI is InChI=1S/C12H15FN2O3/c1-15(2)8-14-11-9(12(16)17-3)5-4-6-10(11)18-7-13/h4-6,8H,7H2,1-3H3/b14-8+.
What are the key properties of methyl 2-(dimethylaminomethylideneamino)-3-(fluoromethoxy)benzoate?
methyl 2-(dimethylaminomethylideneamino)-3-(fluoromethoxy)benzoate has a molecular weight of 254.26 g/mol, XLogP of 2.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(dimethylaminomethylideneamino)-3-(fluoromethoxy)benzoate is sourced from PubChem (CID 157040710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).