[3-(trifluoromethyl)phenyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate

C21H23F3N2O2 — CID 155324883

IUPAC[3-(trifluoromethyl)phenyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate
SMILESCCN(C)/C=N/c1cc(C)c(C(=O)OCc2cccc(C(F)(F)F)c2)cc1C
InChIInChI=1S/C21H23F3N2O2/c1-5-26(4)13-25-19-10-14(2)18(9-15(19)3)20(27)28-12-16-7-6-8-17(11-16)21(22,23)24/h6-11,13H,5,12H2,1-4H3/b25-13+
InChIKeyPTFJFALJHBQCED-DHRITJCHSA-N
MW392.42 g/mol
LogP5.29
Rot. Bonds6

About [3-(trifluoromethyl)phenyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate

[3-(trifluoromethyl)phenyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate (PubChem CID 155324883) has the molecular formula C21H23F3N2O2 and a molecular weight of 392.42 g/mol. Its IUPAC name is [3-(trifluoromethyl)phenyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate.

Molecular Properties

Compound Name[3-(trifluoromethyl)phenyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate
PubChem CID155324883
Molecular FormulaC21H23F3N2O2
Molecular Weight392.42 g/mol
Exact Mass392.17
IUPAC Name[3-(trifluoromethyl)phenyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate
SMILESCCN(C)/C=N/c1cc(C)c(C(=O)OCc2cccc(C(F)(F)F)c2)cc1C
InChIInChI=1S/C21H23F3N2O2/c1-5-26(4)13-25-19-10-14(2)18(9-15(19)3)20(27)28-12-16-7-6-8-17(11-16)21(22,23)24/h6-11,13H,5,12H2,1-4H3/b25-13+
InChIKeyPTFJFALJHBQCED-DHRITJCHSA-N
XLogP5.29
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.42
LogP ≤ 55.29
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 [3-(trifluoromethyl)phenyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate?
The IUPAC name of [3-(trifluoromethyl)phenyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate (CID 155324883) is [3-(trifluoromethyl)phenyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate.
What is the SMILES notation for [3-(trifluoromethyl)phenyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate?
The canonical SMILES for [3-(trifluoromethyl)phenyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate is CCN(C)/C=N/c1cc(C)c(C(=O)OCc2cccc(C(F)(F)F)c2)cc1C.
What is the InChIKey of [3-(trifluoromethyl)phenyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate?
The InChIKey is PTFJFALJHBQCED-DHRITJCHSA-N. The full InChI is InChI=1S/C21H23F3N2O2/c1-5-26(4)13-25-19-10-14(2)18(9-15(19)3)20(27)28-12-16-7-6-8-17(11-16)21(22,23)24/h6-11,13H,5,12H2,1-4H3/b25-13+.
What are the key properties of [3-(trifluoromethyl)phenyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate?
[3-(trifluoromethyl)phenyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate has a molecular weight of 392.42 g/mol, XLogP of 5.29, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethyl)phenyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate is sourced from PubChem (CID 155324883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).