[1-(3,4-difluorophenyl)ethylideneamino] 3,4-dichlorobenzoate

C15H9Cl2F2NO2 — CID 2799898

IUPAC[1-(3,4-difluorophenyl)ethylideneamino] 3,4-dichlorobenzoate
SMILESCC(=NOC(=O)c1ccc(Cl)c(Cl)c1)c1ccc(F)c(F)c1
InChIInChI=1S/C15H9Cl2F2NO2/c1-8(9-3-5-13(18)14(19)7-9)20-22-15(21)10-2-4-11(16)12(17)6-10/h2-7H,1H3
InChIKeyKDZYQLAPWFHZFQ-UHFFFAOYSA-N
MW344.14 g/mol
LogP4.85
Rot. Bonds3

About [1-(3,4-difluorophenyl)ethylideneamino] 3,4-dichlorobenzoate

[1-(3,4-difluorophenyl)ethylideneamino] 3,4-dichlorobenzoate (PubChem CID 2799898) has the molecular formula C15H9Cl2F2NO2 and a molecular weight of 344.14 g/mol. Its IUPAC name is [1-(3,4-difluorophenyl)ethylideneamino] 3,4-dichlorobenzoate.

Molecular Properties

Compound Name[1-(3,4-difluorophenyl)ethylideneamino] 3,4-dichlorobenzoate
PubChem CID2799898
Molecular FormulaC15H9Cl2F2NO2
Molecular Weight344.14 g/mol
Exact Mass343.00
IUPAC Name[1-(3,4-difluorophenyl)ethylideneamino] 3,4-dichlorobenzoate
SMILESCC(=NOC(=O)c1ccc(Cl)c(Cl)c1)c1ccc(F)c(F)c1
InChIInChI=1S/C15H9Cl2F2NO2/c1-8(9-3-5-13(18)14(19)7-9)20-22-15(21)10-2-4-11(16)12(17)6-10/h2-7H,1H3
InChIKeyKDZYQLAPWFHZFQ-UHFFFAOYSA-N
XLogP4.85
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.14
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,2-Difluoro-4-{[(4-fluorobenzoyl)oxy]ethanimidoyl}benzene
CID 9583125
[(Z)-1-(4-fluorophenyl)ethylideneamino] 4-chlorobenzoate
CID 5713498
[1-(4-Fluorophenyl)ethylideneamino] 4-chlorobenzoate
CID 2803461
[(Z)-[(2E)-2-benzylidenecyclohexylidene]amino] 4-chlorobenzoate
CID 6367748
[1-(3,4-Difluorophenyl)ethylideneamino] 4-fluorobenzoate
CID 2799904
[Bis(4-fluorophenyl)methylideneamino] 4-chlorobenzoate
CID 2800149
[(E)-1-(3,4-difluorophenyl)ethylideneamino] 3,4-dichlorobenzoate
CID 9583120
2,6-dimethylbenzo-1,4-quinone 1-[O-(4-chlorobenzoyl)oxime]
CID 2217672
[(Z)-[(E)-1-(2-chlorophenyl)-3-phenylprop-2-enylidene]amino] 2,3,4,5,6-pentafluorobenzoate
CID 135074868
Ethyl 3-[[1-(3,4-dichlorophenyl)ethylideneamino]oxymethyl]benzoate
CID 595962
[[2-Oxo-2-(2,3,4,5,6-pentamethylphenyl)-1-phenylethylidene]amino] 3,4-dichlorobenzoate
CID 2803523
ethyl 3-[[(Z)-1-(3,4-dichlorophenyl)ethylideneamino]oxymethyl]benzoate
CID 5373864

Frequently Asked Questions

What is the IUPAC name of [1-(3,4-difluorophenyl)ethylideneamino] 3,4-dichlorobenzoate?
The IUPAC name of [1-(3,4-difluorophenyl)ethylideneamino] 3,4-dichlorobenzoate (CID 2799898) is [1-(3,4-difluorophenyl)ethylideneamino] 3,4-dichlorobenzoate.
What is the SMILES notation for [1-(3,4-difluorophenyl)ethylideneamino] 3,4-dichlorobenzoate?
The canonical SMILES for [1-(3,4-difluorophenyl)ethylideneamino] 3,4-dichlorobenzoate is CC(=NOC(=O)c1ccc(Cl)c(Cl)c1)c1ccc(F)c(F)c1.
What is the InChIKey of [1-(3,4-difluorophenyl)ethylideneamino] 3,4-dichlorobenzoate?
The InChIKey is KDZYQLAPWFHZFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Cl2F2NO2/c1-8(9-3-5-13(18)14(19)7-9)20-22-15(21)10-2-4-11(16)12(17)6-10/h2-7H,1H3.
What are the key properties of [1-(3,4-difluorophenyl)ethylideneamino] 3,4-dichlorobenzoate?
[1-(3,4-difluorophenyl)ethylideneamino] 3,4-dichlorobenzoate has a molecular weight of 344.14 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-difluorophenyl)ethylideneamino] 3,4-dichlorobenzoate is sourced from PubChem (CID 2799898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).