(2-fluorophenyl)methyl 2-chloro-4-[[ethyl(methyl)amino]methylideneamino]-3-methylbenzoate

C19H20ClFN2O2 — CID 155324869

IUPAC(2-fluorophenyl)methyl 2-chloro-4-[[ethyl(methyl)amino]methylideneamino]-3-methylbenzoate
SMILESCCN(C)/C=N/c1ccc(C(=O)OCc2ccccc2F)c(Cl)c1C
InChIInChI=1S/C19H20ClFN2O2/c1-4-23(3)12-22-17-10-9-15(18(20)13(17)2)19(24)25-11-14-7-5-6-8-16(14)21/h5-10,12H,4,11H2,1-3H3/b22-12+
InChIKeyWHDMQXWLBZTVHU-WSDLNYQXSA-N
MW362.83 g/mol
LogP4.76
Rot. Bonds6

About (2-fluorophenyl)methyl 2-chloro-4-[[ethyl(methyl)amino]methylideneamino]-3-methylbenzoate

(2-fluorophenyl)methyl 2-chloro-4-[[ethyl(methyl)amino]methylideneamino]-3-methylbenzoate (PubChem CID 155324869) has the molecular formula C19H20ClFN2O2 and a molecular weight of 362.83 g/mol. Its IUPAC name is (2-fluorophenyl)methyl 2-chloro-4-[[ethyl(methyl)amino]methylideneamino]-3-methylbenzoate.

Molecular Properties

Compound Name(2-fluorophenyl)methyl 2-chloro-4-[[ethyl(methyl)amino]methylideneamino]-3-methylbenzoate
PubChem CID155324869
Molecular FormulaC19H20ClFN2O2
Molecular Weight362.83 g/mol
Exact Mass362.12
IUPAC Name(2-fluorophenyl)methyl 2-chloro-4-[[ethyl(methyl)amino]methylideneamino]-3-methylbenzoate
SMILESCCN(C)/C=N/c1ccc(C(=O)OCc2ccccc2F)c(Cl)c1C
InChIInChI=1S/C19H20ClFN2O2/c1-4-23(3)12-22-17-10-9-15(18(20)13(17)2)19(24)25-11-14-7-5-6-8-16(14)21/h5-10,12H,4,11H2,1-3H3/b22-12+
InChIKeyWHDMQXWLBZTVHU-WSDLNYQXSA-N
XLogP4.76
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.83
LogP ≤ 54.76
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-fluorophenyl)methyl 2-chloro-4-[[ethyl(methyl)amino]methylideneamino]-3-methylbenzoate?
The IUPAC name of (2-fluorophenyl)methyl 2-chloro-4-[[ethyl(methyl)amino]methylideneamino]-3-methylbenzoate (CID 155324869) is (2-fluorophenyl)methyl 2-chloro-4-[[ethyl(methyl)amino]methylideneamino]-3-methylbenzoate.
What is the SMILES notation for (2-fluorophenyl)methyl 2-chloro-4-[[ethyl(methyl)amino]methylideneamino]-3-methylbenzoate?
The canonical SMILES for (2-fluorophenyl)methyl 2-chloro-4-[[ethyl(methyl)amino]methylideneamino]-3-methylbenzoate is CCN(C)/C=N/c1ccc(C(=O)OCc2ccccc2F)c(Cl)c1C.
What is the InChIKey of (2-fluorophenyl)methyl 2-chloro-4-[[ethyl(methyl)amino]methylideneamino]-3-methylbenzoate?
The InChIKey is WHDMQXWLBZTVHU-WSDLNYQXSA-N. The full InChI is InChI=1S/C19H20ClFN2O2/c1-4-23(3)12-22-17-10-9-15(18(20)13(17)2)19(24)25-11-14-7-5-6-8-16(14)21/h5-10,12H,4,11H2,1-3H3/b22-12+.
What are the key properties of (2-fluorophenyl)methyl 2-chloro-4-[[ethyl(methyl)amino]methylideneamino]-3-methylbenzoate?
(2-fluorophenyl)methyl 2-chloro-4-[[ethyl(methyl)amino]methylideneamino]-3-methylbenzoate has a molecular weight of 362.83 g/mol, XLogP of 4.76, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl)methyl 2-chloro-4-[[ethyl(methyl)amino]methylideneamino]-3-methylbenzoate is sourced from PubChem (CID 155324869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).