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

C21H17Cl2FN2O — CID 19060212

IUPAC1-(2,6-dichlorophenyl)-N-[(E)-[2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]methanamine
SMILESFc1ccc(COc2ccccc2/C=N/NCc2c(Cl)cccc2Cl)cc1
InChIInChI=1S/C21H17Cl2FN2O/c22-19-5-3-6-20(23)18(19)13-26-25-12-16-4-1-2-7-21(16)27-14-15-8-10-17(24)11-9-15/h1-12,26H,13-14H2/b25-12+
InChIKeyVFWVBQXHBKHIHM-BRJLIKDPSA-N
MW403.28 g/mol
LogP5.84
Rot. Bonds7

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

1-(2,6-dichlorophenyl)-N-[(E)-[2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]methanamine (PubChem CID 19060212) has the molecular formula C21H17Cl2FN2O and a molecular weight of 403.28 g/mol. Its IUPAC name is 1-(2,6-dichlorophenyl)-N-[(E)-[2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]methanamine.

Molecular Properties

Compound Name1-(2,6-dichlorophenyl)-N-[(E)-[2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]methanamine
PubChem CID19060212
Molecular FormulaC21H17Cl2FN2O
Molecular Weight403.28 g/mol
Exact Mass402.07
IUPAC Name1-(2,6-dichlorophenyl)-N-[(E)-[2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]methanamine
SMILESFc1ccc(COc2ccccc2/C=N/NCc2c(Cl)cccc2Cl)cc1
InChIInChI=1S/C21H17Cl2FN2O/c22-19-5-3-6-20(23)18(19)13-26-25-12-16-4-1-2-7-21(16)27-14-15-8-10-17(24)11-9-15/h1-12,26H,13-14H2/b25-12+
InChIKeyVFWVBQXHBKHIHM-BRJLIKDPSA-N
XLogP5.84
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.28
LogP ≤ 55.84
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 1-(2,6-dichlorophenyl)-N-[(E)-[2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]methanamine?
The IUPAC name of 1-(2,6-dichlorophenyl)-N-[(E)-[2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]methanamine (CID 19060212) is 1-(2,6-dichlorophenyl)-N-[(E)-[2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]methanamine.
What is the SMILES notation for 1-(2,6-dichlorophenyl)-N-[(E)-[2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]methanamine?
The canonical SMILES for 1-(2,6-dichlorophenyl)-N-[(E)-[2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]methanamine is Fc1ccc(COc2ccccc2/C=N/NCc2c(Cl)cccc2Cl)cc1.
What is the InChIKey of 1-(2,6-dichlorophenyl)-N-[(E)-[2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]methanamine?
The InChIKey is VFWVBQXHBKHIHM-BRJLIKDPSA-N. The full InChI is InChI=1S/C21H17Cl2FN2O/c22-19-5-3-6-20(23)18(19)13-26-25-12-16-4-1-2-7-21(16)27-14-15-8-10-17(24)11-9-15/h1-12,26H,13-14H2/b25-12+.
What are the key properties of 1-(2,6-dichlorophenyl)-N-[(E)-[2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]methanamine?
1-(2,6-dichlorophenyl)-N-[(E)-[2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]methanamine has a molecular weight of 403.28 g/mol, XLogP of 5.84, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dichlorophenyl)-N-[(E)-[2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]methanamine is sourced from PubChem (CID 19060212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).