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

C21H22ClF3N2O2 — CID 155324957

IUPAC[2-chloro-4-(trifluoromethyl)phenyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate
SMILESCCN(C)/C=N/c1cc(C)c(C(=O)OCc2ccc(C(F)(F)F)cc2Cl)cc1C
InChIInChI=1S/C21H22ClF3N2O2/c1-5-27(4)12-26-19-9-13(2)17(8-14(19)3)20(28)29-11-15-6-7-16(10-18(15)22)21(23,24)25/h6-10,12H,5,11H2,1-4H3/b26-12+
InChIKeyFRYMIBXURAVVER-RPPGKUMJSA-N
MW426.87 g/mol
LogP5.94
Rot. Bonds6

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

[2-chloro-4-(trifluoromethyl)phenyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate (PubChem CID 155324957) has the molecular formula C21H22ClF3N2O2 and a molecular weight of 426.87 g/mol. Its IUPAC name is [2-chloro-4-(trifluoromethyl)phenyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate.

Molecular Properties

Compound Name[2-chloro-4-(trifluoromethyl)phenyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate
PubChem CID155324957
Molecular FormulaC21H22ClF3N2O2
Molecular Weight426.87 g/mol
Exact Mass426.13
IUPAC Name[2-chloro-4-(trifluoromethyl)phenyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate
SMILESCCN(C)/C=N/c1cc(C)c(C(=O)OCc2ccc(C(F)(F)F)cc2Cl)cc1C
InChIInChI=1S/C21H22ClF3N2O2/c1-5-27(4)12-26-19-9-13(2)17(8-14(19)3)20(28)29-11-15-6-7-16(10-18(15)22)21(23,24)25/h6-10,12H,5,11H2,1-4H3/b26-12+
InChIKeyFRYMIBXURAVVER-RPPGKUMJSA-N
XLogP5.94
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.87
LogP ≤ 55.94
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 [2-chloro-4-(trifluoromethyl)phenyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate?
The IUPAC name of [2-chloro-4-(trifluoromethyl)phenyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate (CID 155324957) is [2-chloro-4-(trifluoromethyl)phenyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate.
What is the SMILES notation for [2-chloro-4-(trifluoromethyl)phenyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate?
The canonical SMILES for [2-chloro-4-(trifluoromethyl)phenyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate is CCN(C)/C=N/c1cc(C)c(C(=O)OCc2ccc(C(F)(F)F)cc2Cl)cc1C.
What is the InChIKey of [2-chloro-4-(trifluoromethyl)phenyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate?
The InChIKey is FRYMIBXURAVVER-RPPGKUMJSA-N. The full InChI is InChI=1S/C21H22ClF3N2O2/c1-5-27(4)12-26-19-9-13(2)17(8-14(19)3)20(28)29-11-15-6-7-16(10-18(15)22)21(23,24)25/h6-10,12H,5,11H2,1-4H3/b26-12+.
What are the key properties of [2-chloro-4-(trifluoromethyl)phenyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate?
[2-chloro-4-(trifluoromethyl)phenyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate has a molecular weight of 426.87 g/mol, XLogP of 5.94, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-(trifluoromethyl)phenyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate is sourced from PubChem (CID 155324957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).