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

C20H19ClF4N2O2 — CID 155324798

IUPAC[2-fluoro-4-(trifluoromethyl)phenyl]methyl 5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methylbenzoate
SMILESCCN(C)/C=N/c1cc(C)c(C(=O)OCc2ccc(C(F)(F)F)cc2F)cc1Cl
InChIInChI=1S/C20H19ClF4N2O2/c1-4-27(3)11-26-18-7-12(2)15(9-16(18)21)19(28)29-10-13-5-6-14(8-17(13)22)20(23,24)25/h5-9,11H,4,10H2,1-3H3/b26-11+
InChIKeyHTMZJIBKWIWUHR-KBKYJPHKSA-N
MW430.83 g/mol
LogP5.77
Rot. Bonds6

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

[2-fluoro-4-(trifluoromethyl)phenyl]methyl 5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methylbenzoate (PubChem CID 155324798) has the molecular formula C20H19ClF4N2O2 and a molecular weight of 430.83 g/mol. Its IUPAC name is [2-fluoro-4-(trifluoromethyl)phenyl]methyl 5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methylbenzoate.

Molecular Properties

Compound Name[2-fluoro-4-(trifluoromethyl)phenyl]methyl 5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methylbenzoate
PubChem CID155324798
Molecular FormulaC20H19ClF4N2O2
Molecular Weight430.83 g/mol
Exact Mass430.11
IUPAC Name[2-fluoro-4-(trifluoromethyl)phenyl]methyl 5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methylbenzoate
SMILESCCN(C)/C=N/c1cc(C)c(C(=O)OCc2ccc(C(F)(F)F)cc2F)cc1Cl
InChIInChI=1S/C20H19ClF4N2O2/c1-4-27(3)11-26-18-7-12(2)15(9-16(18)21)19(28)29-10-13-5-6-14(8-17(13)22)20(23,24)25/h5-9,11H,4,10H2,1-3H3/b26-11+
InChIKeyHTMZJIBKWIWUHR-KBKYJPHKSA-N
XLogP5.77
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.83
LogP ≤ 55.77
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-fluoro-4-(trifluoromethyl)phenyl]methyl 5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methylbenzoate?
The IUPAC name of [2-fluoro-4-(trifluoromethyl)phenyl]methyl 5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methylbenzoate (CID 155324798) is [2-fluoro-4-(trifluoromethyl)phenyl]methyl 5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methylbenzoate.
What is the SMILES notation for [2-fluoro-4-(trifluoromethyl)phenyl]methyl 5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methylbenzoate?
The canonical SMILES for [2-fluoro-4-(trifluoromethyl)phenyl]methyl 5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methylbenzoate is CCN(C)/C=N/c1cc(C)c(C(=O)OCc2ccc(C(F)(F)F)cc2F)cc1Cl.
What is the InChIKey of [2-fluoro-4-(trifluoromethyl)phenyl]methyl 5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methylbenzoate?
The InChIKey is HTMZJIBKWIWUHR-KBKYJPHKSA-N. The full InChI is InChI=1S/C20H19ClF4N2O2/c1-4-27(3)11-26-18-7-12(2)15(9-16(18)21)19(28)29-10-13-5-6-14(8-17(13)22)20(23,24)25/h5-9,11H,4,10H2,1-3H3/b26-11+.
What are the key properties of [2-fluoro-4-(trifluoromethyl)phenyl]methyl 5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methylbenzoate?
[2-fluoro-4-(trifluoromethyl)phenyl]methyl 5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methylbenzoate has a molecular weight of 430.83 g/mol, XLogP of 5.77, 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 5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methylbenzoate is sourced from PubChem (CID 155324798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).