[2-fluoro-6-(trifluoromethyl)phenyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate

C21H22F4N2O2 — CID 155324837

IUPAC[2-fluoro-6-(trifluoromethyl)phenyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate
SMILESCCN(C)/C=N/c1ccc(C(=O)OCc2c(F)cccc2C(F)(F)F)c(C)c1C
InChIInChI=1S/C21H22F4N2O2/c1-5-27(4)12-26-19-10-9-15(13(2)14(19)3)20(28)29-11-16-17(21(23,24)25)7-6-8-18(16)22/h6-10,12H,5,11H2,1-4H3/b26-12+
InChIKeyNPEXBXNENISYIP-RPPGKUMJSA-N
MW410.41 g/mol
LogP5.43
Rot. Bonds6

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

[2-fluoro-6-(trifluoromethyl)phenyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate (PubChem CID 155324837) has the molecular formula C21H22F4N2O2 and a molecular weight of 410.41 g/mol. Its IUPAC name is [2-fluoro-6-(trifluoromethyl)phenyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate.

Molecular Properties

Compound Name[2-fluoro-6-(trifluoromethyl)phenyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate
PubChem CID155324837
Molecular FormulaC21H22F4N2O2
Molecular Weight410.41 g/mol
Exact Mass410.16
IUPAC Name[2-fluoro-6-(trifluoromethyl)phenyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate
SMILESCCN(C)/C=N/c1ccc(C(=O)OCc2c(F)cccc2C(F)(F)F)c(C)c1C
InChIInChI=1S/C21H22F4N2O2/c1-5-27(4)12-26-19-10-9-15(13(2)14(19)3)20(28)29-11-16-17(21(23,24)25)7-6-8-18(16)22/h6-10,12H,5,11H2,1-4H3/b26-12+
InChIKeyNPEXBXNENISYIP-RPPGKUMJSA-N
XLogP5.43
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.41
LogP ≤ 55.43
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

(2,4,6-trifluorophenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate
CID 155325447
(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-fluorophenyl)methyl 3-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methylbenzoate
CID 155325442
pyridin-3-ylmethyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate
CID 155325351
[2-fluoro-4-(trifluoromethyl)phenyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-3-methyl-2-(trifluoromethyl)benzoate
CID 155325281
(4-methylphenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-3-fluoro-2-methylbenzoate
CID 155324885
[3-(trifluoromethyl)phenyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-2-fluoro-5-methylbenzoate
CID 155325110
(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]-2-methyl-5-(trifluoromethyl)benzoate
CID 155324993
[2-fluoro-6-(trifluoromethyl)phenyl]methyl 2-methylsulfanylbenzoate
CID 91715797
[(4-methylphenyl)-phenylmethyl] 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate
CID 155324946

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-6-(trifluoromethyl)phenyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate?
The IUPAC name of [2-fluoro-6-(trifluoromethyl)phenyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate (CID 155324837) is [2-fluoro-6-(trifluoromethyl)phenyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate.
What is the SMILES notation for [2-fluoro-6-(trifluoromethyl)phenyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate?
The canonical SMILES for [2-fluoro-6-(trifluoromethyl)phenyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate is CCN(C)/C=N/c1ccc(C(=O)OCc2c(F)cccc2C(F)(F)F)c(C)c1C.
What is the InChIKey of [2-fluoro-6-(trifluoromethyl)phenyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate?
The InChIKey is NPEXBXNENISYIP-RPPGKUMJSA-N. The full InChI is InChI=1S/C21H22F4N2O2/c1-5-27(4)12-26-19-10-9-15(13(2)14(19)3)20(28)29-11-16-17(21(23,24)25)7-6-8-18(16)22/h6-10,12H,5,11H2,1-4H3/b26-12+.
What are the key properties of [2-fluoro-6-(trifluoromethyl)phenyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate?
[2-fluoro-6-(trifluoromethyl)phenyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate has a molecular weight of 410.41 g/mol, XLogP of 5.43, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-6-(trifluoromethyl)phenyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate is sourced from PubChem (CID 155324837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).