(2,4,6-trifluorophenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate

C20H21F3N2O2 — CID 155325447

IUPAC(2,4,6-trifluorophenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate
SMILESCCN(C)/C=N/c1ccc(C(=O)OCc2c(F)cc(F)cc2F)c(C)c1C
InChIInChI=1S/C20H21F3N2O2/c1-5-25(4)11-24-19-7-6-15(12(2)13(19)3)20(26)27-10-16-17(22)8-14(21)9-18(16)23/h6-9,11H,5,10H2,1-4H3/b24-11+
InChIKeyPXSUTSCGSOMLNJ-BHGWPJFGSA-N
MW378.39 g/mol
LogP4.69
Rot. Bonds6

About (2,4,6-trifluorophenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate

(2,4,6-trifluorophenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate (PubChem CID 155325447) has the molecular formula C20H21F3N2O2 and a molecular weight of 378.39 g/mol. Its IUPAC name is (2,4,6-trifluorophenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate.

Molecular Properties

Compound Name(2,4,6-trifluorophenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate
PubChem CID155325447
Molecular FormulaC20H21F3N2O2
Molecular Weight378.39 g/mol
Exact Mass378.16
IUPAC Name(2,4,6-trifluorophenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate
SMILESCCN(C)/C=N/c1ccc(C(=O)OCc2c(F)cc(F)cc2F)c(C)c1C
InChIInChI=1S/C20H21F3N2O2/c1-5-25(4)11-24-19-7-6-15(12(2)13(19)3)20(26)27-10-16-17(22)8-14(21)9-18(16)23/h6-9,11H,5,10H2,1-4H3/b24-11+
InChIKeyPXSUTSCGSOMLNJ-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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(3-fluorophenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate
CID 155325082
(3-fluoro-4-methylphenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate
CID 155325393
[2-fluoro-6-(trifluoromethyl)phenyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate
CID 155324837
(2-chlorophenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate
CID 155325006
(4-methylphenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-3-fluoro-2-methylbenzoate
CID 155324885
pyridin-3-ylmethyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate
CID 155325351
(2-fluorophenyl)methyl 3-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methylbenzoate
CID 155325442
(3,3-difluorocyclobutyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate
CID 155325229
[2-fluoro-4-(trifluoromethyl)phenyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-3-methyl-2-(trifluoromethyl)benzoate
CID 155325281
N'-[3-(2,4-difluoro-N-methylanilino)-5-fluoro-2-methylphenyl]-N-ethyl-N-methylmethanimidamide
CID 154648101
[3-(trifluoromethyl)phenyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-2-fluoro-5-methylbenzoate
CID 155325110
[(4-methylphenyl)-phenylmethyl] 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate
CID 155324946

Frequently Asked Questions

What is the IUPAC name of (2,4,6-trifluorophenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate?
The IUPAC name of (2,4,6-trifluorophenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate (CID 155325447) is (2,4,6-trifluorophenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate.
What is the SMILES notation for (2,4,6-trifluorophenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate?
The canonical SMILES for (2,4,6-trifluorophenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate is CCN(C)/C=N/c1ccc(C(=O)OCc2c(F)cc(F)cc2F)c(C)c1C.
What is the InChIKey of (2,4,6-trifluorophenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate?
The InChIKey is PXSUTSCGSOMLNJ-BHGWPJFGSA-N. The full InChI is InChI=1S/C20H21F3N2O2/c1-5-25(4)11-24-19-7-6-15(12(2)13(19)3)20(26)27-10-16-17(22)8-14(21)9-18(16)23/h6-9,11H,5,10H2,1-4H3/b24-11+.
What are the key properties of (2,4,6-trifluorophenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate?
(2,4,6-trifluorophenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-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 (2,4,6-trifluorophenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate is sourced from PubChem (CID 155325447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).