[[1-amino-2-(3,4-dichlorophenyl)ethylidene]amino] 4-fluorobenzoate

C15H11Cl2FN2O2 — CID 2936029

IUPAC[[1-amino-2-(3,4-dichlorophenyl)ethylidene]amino] 4-fluorobenzoate
SMILESNC(Cc1ccc(Cl)c(Cl)c1)=NOC(=O)c1ccc(F)cc1
InChIInChI=1S/C15H11Cl2FN2O2/c16-12-6-1-9(7-13(12)17)8-14(19)20-22-15(21)10-2-4-11(18)5-3-10/h1-7H,8H2,(H2,19,20)
InChIKeyPRTWIPFYXVRDJU-UHFFFAOYSA-N
MW341.17 g/mol
LogP3.80
Rot. Bonds4

About [[1-amino-2-(3,4-dichlorophenyl)ethylidene]amino] 4-fluorobenzoate

[[1-amino-2-(3,4-dichlorophenyl)ethylidene]amino] 4-fluorobenzoate (PubChem CID 2936029) has the molecular formula C15H11Cl2FN2O2 and a molecular weight of 341.17 g/mol. Its IUPAC name is [[1-amino-2-(3,4-dichlorophenyl)ethylidene]amino] 4-fluorobenzoate.

Molecular Properties

Compound Name[[1-amino-2-(3,4-dichlorophenyl)ethylidene]amino] 4-fluorobenzoate
PubChem CID2936029
Molecular FormulaC15H11Cl2FN2O2
Molecular Weight341.17 g/mol
Exact Mass340.02
IUPAC Name[[1-amino-2-(3,4-dichlorophenyl)ethylidene]amino] 4-fluorobenzoate
SMILESNC(Cc1ccc(Cl)c(Cl)c1)=NOC(=O)c1ccc(F)cc1
InChIInChI=1S/C15H11Cl2FN2O2/c16-12-6-1-9(7-13(12)17)8-14(19)20-22-15(21)10-2-4-11(18)5-3-10/h1-7H,8H2,(H2,19,20)
InChIKeyPRTWIPFYXVRDJU-UHFFFAOYSA-N
XLogP3.80
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.17
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[1-amino-2-(3,4-dichlorophenyl)ethylidene]amino] 4-fluorobenzoate?
The IUPAC name of [[1-amino-2-(3,4-dichlorophenyl)ethylidene]amino] 4-fluorobenzoate (CID 2936029) is [[1-amino-2-(3,4-dichlorophenyl)ethylidene]amino] 4-fluorobenzoate.
What is the SMILES notation for [[1-amino-2-(3,4-dichlorophenyl)ethylidene]amino] 4-fluorobenzoate?
The canonical SMILES for [[1-amino-2-(3,4-dichlorophenyl)ethylidene]amino] 4-fluorobenzoate is NC(Cc1ccc(Cl)c(Cl)c1)=NOC(=O)c1ccc(F)cc1.
What is the InChIKey of [[1-amino-2-(3,4-dichlorophenyl)ethylidene]amino] 4-fluorobenzoate?
The InChIKey is PRTWIPFYXVRDJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2FN2O2/c16-12-6-1-9(7-13(12)17)8-14(19)20-22-15(21)10-2-4-11(18)5-3-10/h1-7H,8H2,(H2,19,20).
What are the key properties of [[1-amino-2-(3,4-dichlorophenyl)ethylidene]amino] 4-fluorobenzoate?
[[1-amino-2-(3,4-dichlorophenyl)ethylidene]amino] 4-fluorobenzoate has a molecular weight of 341.17 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-amino-2-(3,4-dichlorophenyl)ethylidene]amino] 4-fluorobenzoate is sourced from PubChem (CID 2936029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).