1-[4-(azetidin-1-ylmethyl)-3-ethylphenyl]-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]ethanimine

C28H35F3N2O — CID 141344130

IUPAC1-[4-(azetidin-1-ylmethyl)-3-ethylphenyl]-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]ethanimine
SMILESCCc1cc(C(C)=NOCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc1CN1CCC1
InChIInChI=1S/C28H35F3N2O/c1-3-22-17-24(11-12-25(22)18-33-14-7-15-33)20(2)32-34-19-21-10-13-26(23-8-5-4-6-9-23)27(16-21)28(29,30)31/h10-13,16-17,23H,3-9,14-15,18-19H2,1-2H3
InChIKeyUJXFWRARCPDBIX-UHFFFAOYSA-N
MW472.60 g/mol
LogP7.46
Rot. Bonds8

About 1-[4-(azetidin-1-ylmethyl)-3-ethylphenyl]-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]ethanimine

1-[4-(azetidin-1-ylmethyl)-3-ethylphenyl]-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]ethanimine (PubChem CID 141344130) has the molecular formula C28H35F3N2O and a molecular weight of 472.60 g/mol. Its IUPAC name is 1-[4-(azetidin-1-ylmethyl)-3-ethylphenyl]-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]ethanimine.

Molecular Properties

Compound Name1-[4-(azetidin-1-ylmethyl)-3-ethylphenyl]-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]ethanimine
PubChem CID141344130
Molecular FormulaC28H35F3N2O
Molecular Weight472.60 g/mol
Exact Mass472.27
IUPAC Name1-[4-(azetidin-1-ylmethyl)-3-ethylphenyl]-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]ethanimine
SMILESCCc1cc(C(C)=NOCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc1CN1CCC1
InChIInChI=1S/C28H35F3N2O/c1-3-22-17-24(11-12-25(22)18-33-14-7-15-33)20(2)32-34-19-21-10-13-26(23-8-5-4-6-9-23)27(16-21)28(29,30)31/h10-13,16-17,23H,3-9,14-15,18-19H2,1-2H3
InChIKeyUJXFWRARCPDBIX-UHFFFAOYSA-N
XLogP7.46
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.60
LogP ≤ 57.46
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-(azetidin-1-ylmethyl)-3-ethylphenyl]-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]ethanimine?
The IUPAC name of 1-[4-(azetidin-1-ylmethyl)-3-ethylphenyl]-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]ethanimine (CID 141344130) is 1-[4-(azetidin-1-ylmethyl)-3-ethylphenyl]-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]ethanimine.
What is the SMILES notation for 1-[4-(azetidin-1-ylmethyl)-3-ethylphenyl]-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]ethanimine?
The canonical SMILES for 1-[4-(azetidin-1-ylmethyl)-3-ethylphenyl]-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]ethanimine is CCc1cc(C(C)=NOCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc1CN1CCC1.
What is the InChIKey of 1-[4-(azetidin-1-ylmethyl)-3-ethylphenyl]-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]ethanimine?
The InChIKey is UJXFWRARCPDBIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F3N2O/c1-3-22-17-24(11-12-25(22)18-33-14-7-15-33)20(2)32-34-19-21-10-13-26(23-8-5-4-6-9-23)27(16-21)28(29,30)31/h10-13,16-17,23H,3-9,14-15,18-19H2,1-2H3.
What are the key properties of 1-[4-(azetidin-1-ylmethyl)-3-ethylphenyl]-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]ethanimine?
1-[4-(azetidin-1-ylmethyl)-3-ethylphenyl]-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]ethanimine has a molecular weight of 472.60 g/mol, XLogP of 7.46, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(azetidin-1-ylmethyl)-3-ethylphenyl]-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]ethanimine is sourced from PubChem (CID 141344130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).