[2-fluoro-4-(trifluoromethyl)phenyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-3-methyl-2-(trifluoromethyl)benzoate

C21H19F7N2O2 — CID 155325281

IUPAC[2-fluoro-4-(trifluoromethyl)phenyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-3-methyl-2-(trifluoromethyl)benzoate
SMILESCCN(C)/C=N/c1ccc(C(=O)OCc2ccc(C(F)(F)F)cc2F)c(C(F)(F)F)c1C
InChIInChI=1S/C21H19F7N2O2/c1-4-30(3)11-29-17-8-7-15(18(12(17)2)21(26,27)28)19(31)32-10-13-5-6-14(9-16(13)22)20(23,24)25/h5-9,11H,4,10H2,1-3H3/b29-11+
InChIKeyDSZIRDVDXQJVMD-VPUKRXIYSA-N
MW464.38 g/mol
LogP6.14
Rot. Bonds6

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

[2-fluoro-4-(trifluoromethyl)phenyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-3-methyl-2-(trifluoromethyl)benzoate (PubChem CID 155325281) has the molecular formula C21H19F7N2O2 and a molecular weight of 464.38 g/mol. Its IUPAC name is [2-fluoro-4-(trifluoromethyl)phenyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-3-methyl-2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[2-fluoro-4-(trifluoromethyl)phenyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-3-methyl-2-(trifluoromethyl)benzoate
PubChem CID155325281
Molecular FormulaC21H19F7N2O2
Molecular Weight464.38 g/mol
Exact Mass464.13
IUPAC Name[2-fluoro-4-(trifluoromethyl)phenyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-3-methyl-2-(trifluoromethyl)benzoate
SMILESCCN(C)/C=N/c1ccc(C(=O)OCc2ccc(C(F)(F)F)cc2F)c(C(F)(F)F)c1C
InChIInChI=1S/C21H19F7N2O2/c1-4-30(3)11-29-17-8-7-15(18(12(17)2)21(26,27)28)19(31)32-10-13-5-6-14(9-16(13)22)20(23,24)25/h5-9,11H,4,10H2,1-3H3/b29-11+
InChIKeyDSZIRDVDXQJVMD-VPUKRXIYSA-N
XLogP6.14
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.38
LogP ≤ 56.14
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-fluoro-4-(trifluoromethyl)phenyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-2-methyl-5-(trifluoromethyl)benzoate
CID 155324993
[3-(trifluoromethyl)phenyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-2-fluoro-5-methylbenzoate
CID 155325110
(2,4,6-trifluorophenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate
CID 155325447
(2-fluorophenyl)methyl 3-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methylbenzoate
CID 155325442
[2-fluoro-6-(trifluoromethyl)phenyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate
CID 155324837
(3-fluoro-4-methylphenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate
CID 155325393
(3-fluorophenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate
CID 155325082
(4-methylphenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-3-fluoro-2-methylbenzoate
CID 155324885
(4,5-difluoro-2-methoxyphenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate
CID 155324766
(4-chloro-2-methylphenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate
CID 155325371
pyridin-3-ylmethyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate
CID 155325351
[2-(trifluoromethyl)-4-pyridinyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate
CID 155325248

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-4-(trifluoromethyl)phenyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-3-methyl-2-(trifluoromethyl)benzoate?
The IUPAC name of [2-fluoro-4-(trifluoromethyl)phenyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-3-methyl-2-(trifluoromethyl)benzoate (CID 155325281) is [2-fluoro-4-(trifluoromethyl)phenyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-3-methyl-2-(trifluoromethyl)benzoate.
What is the SMILES notation for [2-fluoro-4-(trifluoromethyl)phenyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-3-methyl-2-(trifluoromethyl)benzoate?
The canonical SMILES for [2-fluoro-4-(trifluoromethyl)phenyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-3-methyl-2-(trifluoromethyl)benzoate is CCN(C)/C=N/c1ccc(C(=O)OCc2ccc(C(F)(F)F)cc2F)c(C(F)(F)F)c1C.
What is the InChIKey of [2-fluoro-4-(trifluoromethyl)phenyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-3-methyl-2-(trifluoromethyl)benzoate?
The InChIKey is DSZIRDVDXQJVMD-VPUKRXIYSA-N. The full InChI is InChI=1S/C21H19F7N2O2/c1-4-30(3)11-29-17-8-7-15(18(12(17)2)21(26,27)28)19(31)32-10-13-5-6-14(9-16(13)22)20(23,24)25/h5-9,11H,4,10H2,1-3H3/b29-11+.
What are the key properties of [2-fluoro-4-(trifluoromethyl)phenyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-3-methyl-2-(trifluoromethyl)benzoate?
[2-fluoro-4-(trifluoromethyl)phenyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-3-methyl-2-(trifluoromethyl)benzoate has a molecular weight of 464.38 g/mol, XLogP of 6.14, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-4-(trifluoromethyl)phenyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-3-methyl-2-(trifluoromethyl)benzoate is sourced from PubChem (CID 155325281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).