[3-(trifluoromethyl)phenyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-2-fluoro-5-methylbenzoate

C20H20F4N2O2 — CID 155325110

IUPAC[3-(trifluoromethyl)phenyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-2-fluoro-5-methylbenzoate
SMILESCCN(C)/C=N/c1cc(F)c(C(=O)OCc2cccc(C(F)(F)F)c2)cc1C
InChIInChI=1S/C20H20F4N2O2/c1-4-26(3)12-25-18-10-17(21)16(8-13(18)2)19(27)28-11-14-6-5-7-15(9-14)20(22,23)24/h5-10,12H,4,11H2,1-3H3/b25-12+
InChIKeyPVUNWRNUTWUMNT-BRJLIKDPSA-N
MW396.38 g/mol
LogP5.12
Rot. Bonds6

About [3-(trifluoromethyl)phenyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-2-fluoro-5-methylbenzoate

[3-(trifluoromethyl)phenyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-2-fluoro-5-methylbenzoate (PubChem CID 155325110) has the molecular formula C20H20F4N2O2 and a molecular weight of 396.38 g/mol. Its IUPAC name is [3-(trifluoromethyl)phenyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-2-fluoro-5-methylbenzoate.

Molecular Properties

Compound Name[3-(trifluoromethyl)phenyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-2-fluoro-5-methylbenzoate
PubChem CID155325110
Molecular FormulaC20H20F4N2O2
Molecular Weight396.38 g/mol
Exact Mass396.15
IUPAC Name[3-(trifluoromethyl)phenyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-2-fluoro-5-methylbenzoate
SMILESCCN(C)/C=N/c1cc(F)c(C(=O)OCc2cccc(C(F)(F)F)c2)cc1C
InChIInChI=1S/C20H20F4N2O2/c1-4-26(3)12-25-18-10-17(21)16(8-13(18)2)19(27)28-11-14-6-5-7-15(9-14)20(22,23)24/h5-10,12H,4,11H2,1-3H3/b25-12+
InChIKeyPVUNWRNUTWUMNT-BRJLIKDPSA-N
XLogP5.12
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.38
LogP ≤ 55.12
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'}

Analyze [3-(trifluoromethyl)phenyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-2-fluoro-5-methylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethyl)phenyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-2-fluoro-5-methylbenzoate?
The IUPAC name of [3-(trifluoromethyl)phenyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-2-fluoro-5-methylbenzoate (CID 155325110) is [3-(trifluoromethyl)phenyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-2-fluoro-5-methylbenzoate.
What is the SMILES notation for [3-(trifluoromethyl)phenyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-2-fluoro-5-methylbenzoate?
The canonical SMILES for [3-(trifluoromethyl)phenyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-2-fluoro-5-methylbenzoate is CCN(C)/C=N/c1cc(F)c(C(=O)OCc2cccc(C(F)(F)F)c2)cc1C.
What is the InChIKey of [3-(trifluoromethyl)phenyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-2-fluoro-5-methylbenzoate?
The InChIKey is PVUNWRNUTWUMNT-BRJLIKDPSA-N. The full InChI is InChI=1S/C20H20F4N2O2/c1-4-26(3)12-25-18-10-17(21)16(8-13(18)2)19(27)28-11-14-6-5-7-15(9-14)20(22,23)24/h5-10,12H,4,11H2,1-3H3/b25-12+.
What are the key properties of [3-(trifluoromethyl)phenyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-2-fluoro-5-methylbenzoate?
[3-(trifluoromethyl)phenyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-2-fluoro-5-methylbenzoate has a molecular weight of 396.38 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethyl)phenyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-2-fluoro-5-methylbenzoate is sourced from PubChem (CID 155325110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).