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

C20H21F3N2O2 — CID 155324863

IUPAC(2,3,4-trifluorophenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate
SMILESCCN(C)/C=N/c1cc(C)c(C(=O)OCc2ccc(F)c(F)c2F)cc1C
InChIInChI=1S/C20H21F3N2O2/c1-5-25(4)11-24-17-9-12(2)15(8-13(17)3)20(26)27-10-14-6-7-16(21)19(23)18(14)22/h6-9,11H,5,10H2,1-4H3/b24-11+
InChIKeyXPUATJCNYVGBSJ-BHGWPJFGSA-N
MW378.39 g/mol
LogP4.69
Rot. Bonds6

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

(2,3,4-trifluorophenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate (PubChem CID 155324863) has the molecular formula C20H21F3N2O2 and a molecular weight of 378.39 g/mol. Its IUPAC name is (2,3,4-trifluorophenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate.

Molecular Properties

Compound Name(2,3,4-trifluorophenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate
PubChem CID155324863
Molecular FormulaC20H21F3N2O2
Molecular Weight378.39 g/mol
Exact Mass378.16
IUPAC Name(2,3,4-trifluorophenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate
SMILESCCN(C)/C=N/c1cc(C)c(C(=O)OCc2ccc(F)c(F)c2F)cc1C
InChIInChI=1S/C20H21F3N2O2/c1-5-25(4)11-24-17-9-12(2)15(8-13(17)3)20(26)27-10-14-6-7-16(21)19(23)18(14)22/h6-9,11H,5,10H2,1-4H3/b24-11+
InChIKeyXPUATJCNYVGBSJ-BHGWPJFGSA-N
XLogP4.69
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'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 (2,3,4-trifluorophenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate?
The IUPAC name of (2,3,4-trifluorophenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate (CID 155324863) is (2,3,4-trifluorophenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate.
What is the SMILES notation for (2,3,4-trifluorophenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate?
The canonical SMILES for (2,3,4-trifluorophenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate is CCN(C)/C=N/c1cc(C)c(C(=O)OCc2ccc(F)c(F)c2F)cc1C.
What is the InChIKey of (2,3,4-trifluorophenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate?
The InChIKey is XPUATJCNYVGBSJ-BHGWPJFGSA-N. The full InChI is InChI=1S/C20H21F3N2O2/c1-5-25(4)11-24-17-9-12(2)15(8-13(17)3)20(26)27-10-14-6-7-16(21)19(23)18(14)22/h6-9,11H,5,10H2,1-4H3/b24-11+.
What are the key properties of (2,3,4-trifluorophenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate?
(2,3,4-trifluorophenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate has a molecular weight of 378.39 g/mol, XLogP of 4.69, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4-trifluorophenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate is sourced from PubChem (CID 155324863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).