1-(4-chlorophenyl)-N-methoxy-1-[3-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]methanimine

C22H17ClF3NO2 — CID 122177253

IUPAC1-(4-chlorophenyl)-N-methoxy-1-[3-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]methanimine
SMILESCON=C(c1ccc(Cl)cc1)c1cccc(COc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C22H17ClF3NO2/c1-28-27-21(16-5-9-19(23)10-6-16)17-4-2-3-15(13-17)14-29-20-11-7-18(8-12-20)22(24,25)26/h2-13H,14H2,1H3
InChIKeyKRGWLSZROYJMDK-UHFFFAOYSA-N
MW419.83 g/mol
LogP6.34
Rot. Bonds6

About 1-(4-chlorophenyl)-N-methoxy-1-[3-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]methanimine

1-(4-chlorophenyl)-N-methoxy-1-[3-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]methanimine (PubChem CID 122177253) has the molecular formula C22H17ClF3NO2 and a molecular weight of 419.83 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-methoxy-1-[3-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]methanimine.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-methoxy-1-[3-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]methanimine
PubChem CID122177253
Molecular FormulaC22H17ClF3NO2
Molecular Weight419.83 g/mol
Exact Mass419.09
IUPAC Name1-(4-chlorophenyl)-N-methoxy-1-[3-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]methanimine
SMILESCON=C(c1ccc(Cl)cc1)c1cccc(COc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C22H17ClF3NO2/c1-28-27-21(16-5-9-19(23)10-6-16)17-4-2-3-15(13-17)14-29-20-11-7-18(8-12-20)22(24,25)26/h2-13H,14H2,1H3
InChIKeyKRGWLSZROYJMDK-UHFFFAOYSA-N
XLogP6.34
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.83
LogP ≤ 56.34
H-Bond Donors ≤ 50
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-(4-chlorophenyl)-N-methoxy-1-[3-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]methanimine?
The IUPAC name of 1-(4-chlorophenyl)-N-methoxy-1-[3-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]methanimine (CID 122177253) is 1-(4-chlorophenyl)-N-methoxy-1-[3-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]methanimine.
What is the SMILES notation for 1-(4-chlorophenyl)-N-methoxy-1-[3-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]methanimine?
The canonical SMILES for 1-(4-chlorophenyl)-N-methoxy-1-[3-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]methanimine is CON=C(c1ccc(Cl)cc1)c1cccc(COc2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 1-(4-chlorophenyl)-N-methoxy-1-[3-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]methanimine?
The InChIKey is KRGWLSZROYJMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF3NO2/c1-28-27-21(16-5-9-19(23)10-6-16)17-4-2-3-15(13-17)14-29-20-11-7-18(8-12-20)22(24,25)26/h2-13H,14H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-N-methoxy-1-[3-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]methanimine?
1-(4-chlorophenyl)-N-methoxy-1-[3-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]methanimine has a molecular weight of 419.83 g/mol, XLogP of 6.34, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-methoxy-1-[3-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]methanimine is sourced from PubChem (CID 122177253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).