N-[4-(2-chlorophenoxy)phenyl]-1-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methanimine

C24H22ClFN2O — CID 3612589

IUPACN-[4-(2-chlorophenoxy)phenyl]-1-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methanimine
SMILESCc1cc(N2CCCC2)c(F)cc1/C=N/c1ccc(Oc2ccccc2Cl)cc1
InChIInChI=1S/C24H22ClFN2O/c1-17-14-23(28-12-4-5-13-28)22(26)15-18(17)16-27-19-8-10-20(11-9-19)29-24-7-3-2-6-21(24)25/h2-3,6-11,14-16H,4-5,12-13H2,1H3/b27-16+
InChIKeyVMIZIHGVXSFMMN-JVWAILMASA-N
MW408.90 g/mol
LogP6.93
Rot. Bonds5

About N-[4-(2-chlorophenoxy)phenyl]-1-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methanimine

N-[4-(2-chlorophenoxy)phenyl]-1-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methanimine (PubChem CID 3612589) has the molecular formula C24H22ClFN2O and a molecular weight of 408.90 g/mol. Its IUPAC name is N-[4-(2-chlorophenoxy)phenyl]-1-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methanimine.

Molecular Properties

Compound NameN-[4-(2-chlorophenoxy)phenyl]-1-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methanimine
PubChem CID3612589
Molecular FormulaC24H22ClFN2O
Molecular Weight408.90 g/mol
Exact Mass408.14
IUPAC NameN-[4-(2-chlorophenoxy)phenyl]-1-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methanimine
SMILESCc1cc(N2CCCC2)c(F)cc1/C=N/c1ccc(Oc2ccccc2Cl)cc1
InChIInChI=1S/C24H22ClFN2O/c1-17-14-23(28-12-4-5-13-28)22(26)15-18(17)16-27-19-8-10-20(11-9-19)29-24-7-3-2-6-21(24)25/h2-3,6-11,14-16H,4-5,12-13H2,1H3/b27-16+
InChIKeyVMIZIHGVXSFMMN-JVWAILMASA-N
XLogP6.93
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.90
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-chlorophenoxy)phenyl]-1-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methanimine?
The IUPAC name of N-[4-(2-chlorophenoxy)phenyl]-1-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methanimine (CID 3612589) is N-[4-(2-chlorophenoxy)phenyl]-1-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methanimine.
What is the SMILES notation for N-[4-(2-chlorophenoxy)phenyl]-1-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methanimine?
The canonical SMILES for N-[4-(2-chlorophenoxy)phenyl]-1-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methanimine is Cc1cc(N2CCCC2)c(F)cc1/C=N/c1ccc(Oc2ccccc2Cl)cc1.
What is the InChIKey of N-[4-(2-chlorophenoxy)phenyl]-1-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methanimine?
The InChIKey is VMIZIHGVXSFMMN-JVWAILMASA-N. The full InChI is InChI=1S/C24H22ClFN2O/c1-17-14-23(28-12-4-5-13-28)22(26)15-18(17)16-27-19-8-10-20(11-9-19)29-24-7-3-2-6-21(24)25/h2-3,6-11,14-16H,4-5,12-13H2,1H3/b27-16+.
What are the key properties of N-[4-(2-chlorophenoxy)phenyl]-1-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methanimine?
N-[4-(2-chlorophenoxy)phenyl]-1-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methanimine has a molecular weight of 408.90 g/mol, XLogP of 6.93, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-chlorophenoxy)phenyl]-1-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methanimine is sourced from PubChem (CID 3612589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).