N-(3-chloro-4-fluorophenyl)-1-(4-chloro-3-nitrophenyl)methanimine

C13H7Cl2FN2O2 — CID 758991

IUPACN-(3-chloro-4-fluorophenyl)-1-(4-chloro-3-nitrophenyl)methanimine
SMILESO=[N+]([O-])c1cc(/C=N/c2ccc(F)c(Cl)c2)ccc1Cl
InChIInChI=1S/C13H7Cl2FN2O2/c14-10-3-1-8(5-13(10)18(19)20)7-17-9-2-4-12(16)11(15)6-9/h1-7H/b17-7+
InChIKeyZGTUWSRYFNGEKY-REZTVBANSA-N
MW313.12 g/mol
LogP4.79
Rot. Bonds3

About N-(3-chloro-4-fluorophenyl)-1-(4-chloro-3-nitrophenyl)methanimine

N-(3-chloro-4-fluorophenyl)-1-(4-chloro-3-nitrophenyl)methanimine (PubChem CID 758991) has the molecular formula C13H7Cl2FN2O2 and a molecular weight of 313.12 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-1-(4-chloro-3-nitrophenyl)methanimine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-1-(4-chloro-3-nitrophenyl)methanimine
PubChem CID758991
Molecular FormulaC13H7Cl2FN2O2
Molecular Weight313.12 g/mol
Exact Mass311.99
IUPAC NameN-(3-chloro-4-fluorophenyl)-1-(4-chloro-3-nitrophenyl)methanimine
SMILESO=[N+]([O-])c1cc(/C=N/c2ccc(F)c(Cl)c2)ccc1Cl
InChIInChI=1S/C13H7Cl2FN2O2/c14-10-3-1-8(5-13(10)18(19)20)7-17-9-2-4-12(16)11(15)6-9/h1-7H/b17-7+
InChIKeyZGTUWSRYFNGEKY-REZTVBANSA-N
XLogP4.79
TPSA55.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.12
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 N-(3-chloro-4-fluorophenyl)-1-(4-chloro-3-nitrophenyl)methanimine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-1-(4-chloro-3-nitrophenyl)methanimine (CID 758991) is N-(3-chloro-4-fluorophenyl)-1-(4-chloro-3-nitrophenyl)methanimine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-1-(4-chloro-3-nitrophenyl)methanimine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-1-(4-chloro-3-nitrophenyl)methanimine is O=[N+]([O-])c1cc(/C=N/c2ccc(F)c(Cl)c2)ccc1Cl.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-1-(4-chloro-3-nitrophenyl)methanimine?
The InChIKey is ZGTUWSRYFNGEKY-REZTVBANSA-N. The full InChI is InChI=1S/C13H7Cl2FN2O2/c14-10-3-1-8(5-13(10)18(19)20)7-17-9-2-4-12(16)11(15)6-9/h1-7H/b17-7+.
What are the key properties of N-(3-chloro-4-fluorophenyl)-1-(4-chloro-3-nitrophenyl)methanimine?
N-(3-chloro-4-fluorophenyl)-1-(4-chloro-3-nitrophenyl)methanimine has a molecular weight of 313.12 g/mol, XLogP of 4.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-1-(4-chloro-3-nitrophenyl)methanimine is sourced from PubChem (CID 758991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).