(E)-1-[5-chloro-2-(trifluoromethyl)phenyl]-N-[[2-(trifluoromethyl)phenyl]methoxy]propan-1-imine

C18H14ClF6NO — CID 59021242

IUPAC(E)-1-[5-chloro-2-(trifluoromethyl)phenyl]-N-[[2-(trifluoromethyl)phenyl]methoxy]propan-1-imine
SMILESCC/C(=N\OCc1ccccc1C(F)(F)F)c1cc(Cl)ccc1C(F)(F)F
InChIInChI=1S/C18H14ClF6NO/c1-2-16(13-9-12(19)7-8-15(13)18(23,24)25)26-27-10-11-5-3-4-6-14(11)17(20,21)22/h3-9H,2,10H2,1H3/b26-16+
InChIKeyNFNIZHQEGCJGAS-WGOQTCKBSA-N
MW409.76 g/mol
LogP6.71
Rot. Bonds5

About (E)-1-[5-chloro-2-(trifluoromethyl)phenyl]-N-[[2-(trifluoromethyl)phenyl]methoxy]propan-1-imine

(E)-1-[5-chloro-2-(trifluoromethyl)phenyl]-N-[[2-(trifluoromethyl)phenyl]methoxy]propan-1-imine (PubChem CID 59021242) has the molecular formula C18H14ClF6NO and a molecular weight of 409.76 g/mol. Its IUPAC name is (E)-1-[5-chloro-2-(trifluoromethyl)phenyl]-N-[[2-(trifluoromethyl)phenyl]methoxy]propan-1-imine.

Molecular Properties

Compound Name(E)-1-[5-chloro-2-(trifluoromethyl)phenyl]-N-[[2-(trifluoromethyl)phenyl]methoxy]propan-1-imine
PubChem CID59021242
Molecular FormulaC18H14ClF6NO
Molecular Weight409.76 g/mol
Exact Mass409.07
IUPAC Name(E)-1-[5-chloro-2-(trifluoromethyl)phenyl]-N-[[2-(trifluoromethyl)phenyl]methoxy]propan-1-imine
SMILESCC/C(=N\OCc1ccccc1C(F)(F)F)c1cc(Cl)ccc1C(F)(F)F
InChIInChI=1S/C18H14ClF6NO/c1-2-16(13-9-12(19)7-8-15(13)18(23,24)25)26-27-10-11-5-3-4-6-14(11)17(20,21)22/h3-9H,2,10H2,1H3/b26-16+
InChIKeyNFNIZHQEGCJGAS-WGOQTCKBSA-N
XLogP6.71
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.76
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (E)-1-[5-chloro-2-(trifluoromethyl)phenyl]-N-[[2-(trifluoromethyl)phenyl]methoxy]propan-1-imine?
The IUPAC name of (E)-1-[5-chloro-2-(trifluoromethyl)phenyl]-N-[[2-(trifluoromethyl)phenyl]methoxy]propan-1-imine (CID 59021242) is (E)-1-[5-chloro-2-(trifluoromethyl)phenyl]-N-[[2-(trifluoromethyl)phenyl]methoxy]propan-1-imine.
What is the SMILES notation for (E)-1-[5-chloro-2-(trifluoromethyl)phenyl]-N-[[2-(trifluoromethyl)phenyl]methoxy]propan-1-imine?
The canonical SMILES for (E)-1-[5-chloro-2-(trifluoromethyl)phenyl]-N-[[2-(trifluoromethyl)phenyl]methoxy]propan-1-imine is CC/C(=N\OCc1ccccc1C(F)(F)F)c1cc(Cl)ccc1C(F)(F)F.
What is the InChIKey of (E)-1-[5-chloro-2-(trifluoromethyl)phenyl]-N-[[2-(trifluoromethyl)phenyl]methoxy]propan-1-imine?
The InChIKey is NFNIZHQEGCJGAS-WGOQTCKBSA-N. The full InChI is InChI=1S/C18H14ClF6NO/c1-2-16(13-9-12(19)7-8-15(13)18(23,24)25)26-27-10-11-5-3-4-6-14(11)17(20,21)22/h3-9H,2,10H2,1H3/b26-16+.
What are the key properties of (E)-1-[5-chloro-2-(trifluoromethyl)phenyl]-N-[[2-(trifluoromethyl)phenyl]methoxy]propan-1-imine?
(E)-1-[5-chloro-2-(trifluoromethyl)phenyl]-N-[[2-(trifluoromethyl)phenyl]methoxy]propan-1-imine has a molecular weight of 409.76 g/mol, XLogP of 6.71, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[5-chloro-2-(trifluoromethyl)phenyl]-N-[[2-(trifluoromethyl)phenyl]methoxy]propan-1-imine is sourced from PubChem (CID 59021242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).