N-[(E)-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine

C21H16Cl3FN2O — CID 19060229

IUPACN-[(E)-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine
SMILESFc1ccc(COc2ccc(Cl)cc2/C=N/NCc2c(Cl)cccc2Cl)cc1
InChIInChI=1S/C21H16Cl3FN2O/c22-16-6-9-21(28-13-14-4-7-17(25)8-5-14)15(10-16)11-26-27-12-18-19(23)2-1-3-20(18)24/h1-11,27H,12-13H2/b26-11+
InChIKeyRVVFYBJDARVKPG-KBKYJPHKSA-N
MW437.73 g/mol
LogP6.49
Rot. Bonds7

About N-[(E)-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine

N-[(E)-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine (PubChem CID 19060229) has the molecular formula C21H16Cl3FN2O and a molecular weight of 437.73 g/mol. Its IUPAC name is N-[(E)-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine.

Molecular Properties

Compound NameN-[(E)-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine
PubChem CID19060229
Molecular FormulaC21H16Cl3FN2O
Molecular Weight437.73 g/mol
Exact Mass436.03
IUPAC NameN-[(E)-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine
SMILESFc1ccc(COc2ccc(Cl)cc2/C=N/NCc2c(Cl)cccc2Cl)cc1
InChIInChI=1S/C21H16Cl3FN2O/c22-16-6-9-21(28-13-14-4-7-17(25)8-5-14)15(10-16)11-26-27-12-18-19(23)2-1-3-20(18)24/h1-11,27H,12-13H2/b26-11+
InChIKeyRVVFYBJDARVKPG-KBKYJPHKSA-N
XLogP6.49
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.73
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-[(E)-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine?
The IUPAC name of N-[(E)-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine (CID 19060229) is N-[(E)-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine.
What is the SMILES notation for N-[(E)-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine?
The canonical SMILES for N-[(E)-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine is Fc1ccc(COc2ccc(Cl)cc2/C=N/NCc2c(Cl)cccc2Cl)cc1.
What is the InChIKey of N-[(E)-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine?
The InChIKey is RVVFYBJDARVKPG-KBKYJPHKSA-N. The full InChI is InChI=1S/C21H16Cl3FN2O/c22-16-6-9-21(28-13-14-4-7-17(25)8-5-14)15(10-16)11-26-27-12-18-19(23)2-1-3-20(18)24/h1-11,27H,12-13H2/b26-11+.
What are the key properties of N-[(E)-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine?
N-[(E)-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine has a molecular weight of 437.73 g/mol, XLogP of 6.49, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine is sourced from PubChem (CID 19060229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).