(E)-4-methoxy-N-(3-phenylpropoxy)-1-[4-(trifluoromethyl)phenyl]butan-1-imine

C21H24F3NO2 — CID 178183405

IUPAC(E)-4-methoxy-N-(3-phenylpropoxy)-1-[4-(trifluoromethyl)phenyl]butan-1-imine
SMILESCOCCC/C(=N\OCCCc1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H24F3NO2/c1-26-15-6-10-20(18-11-13-19(14-12-18)21(22,23)24)25-27-16-5-9-17-7-3-2-4-8-17/h2-4,7-8,11-14H,5-6,9-10,15-16H2,1H3/b25-20+
InChIKeyXZCKFAQZZOJFRQ-LKUDQCMESA-N
MW379.42 g/mol
LogP5.49
Rot. Bonds10

About (E)-4-methoxy-N-(3-phenylpropoxy)-1-[4-(trifluoromethyl)phenyl]butan-1-imine

(E)-4-methoxy-N-(3-phenylpropoxy)-1-[4-(trifluoromethyl)phenyl]butan-1-imine (PubChem CID 178183405) has the molecular formula C21H24F3NO2 and a molecular weight of 379.42 g/mol. Its IUPAC name is (E)-4-methoxy-N-(3-phenylpropoxy)-1-[4-(trifluoromethyl)phenyl]butan-1-imine.

Molecular Properties

Compound Name(E)-4-methoxy-N-(3-phenylpropoxy)-1-[4-(trifluoromethyl)phenyl]butan-1-imine
PubChem CID178183405
Molecular FormulaC21H24F3NO2
Molecular Weight379.42 g/mol
Exact Mass379.18
IUPAC Name(E)-4-methoxy-N-(3-phenylpropoxy)-1-[4-(trifluoromethyl)phenyl]butan-1-imine
SMILESCOCCC/C(=N\OCCCc1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H24F3NO2/c1-26-15-6-10-20(18-11-13-19(14-12-18)21(22,23)24)25-27-16-5-9-17-7-3-2-4-8-17/h2-4,7-8,11-14H,5-6,9-10,15-16H2,1H3/b25-20+
InChIKeyXZCKFAQZZOJFRQ-LKUDQCMESA-N
XLogP5.49
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.42
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (E)-4-methoxy-N-(3-phenylpropoxy)-1-[4-(trifluoromethyl)phenyl]butan-1-imine?
The IUPAC name of (E)-4-methoxy-N-(3-phenylpropoxy)-1-[4-(trifluoromethyl)phenyl]butan-1-imine (CID 178183405) is (E)-4-methoxy-N-(3-phenylpropoxy)-1-[4-(trifluoromethyl)phenyl]butan-1-imine.
What is the SMILES notation for (E)-4-methoxy-N-(3-phenylpropoxy)-1-[4-(trifluoromethyl)phenyl]butan-1-imine?
The canonical SMILES for (E)-4-methoxy-N-(3-phenylpropoxy)-1-[4-(trifluoromethyl)phenyl]butan-1-imine is COCCC/C(=N\OCCCc1ccccc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (E)-4-methoxy-N-(3-phenylpropoxy)-1-[4-(trifluoromethyl)phenyl]butan-1-imine?
The InChIKey is XZCKFAQZZOJFRQ-LKUDQCMESA-N. The full InChI is InChI=1S/C21H24F3NO2/c1-26-15-6-10-20(18-11-13-19(14-12-18)21(22,23)24)25-27-16-5-9-17-7-3-2-4-8-17/h2-4,7-8,11-14H,5-6,9-10,15-16H2,1H3/b25-20+.
What are the key properties of (E)-4-methoxy-N-(3-phenylpropoxy)-1-[4-(trifluoromethyl)phenyl]butan-1-imine?
(E)-4-methoxy-N-(3-phenylpropoxy)-1-[4-(trifluoromethyl)phenyl]butan-1-imine has a molecular weight of 379.42 g/mol, XLogP of 5.49, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-methoxy-N-(3-phenylpropoxy)-1-[4-(trifluoromethyl)phenyl]butan-1-imine is sourced from PubChem (CID 178183405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).