(E)-1-[5-chloro-2-(trifluoromethyl)phenyl]-N-[4-(trifluoromethyl)phenoxy]propan-1-imine

C17H12ClF6NO — CID 88957426

IUPAC(E)-1-[5-chloro-2-(trifluoromethyl)phenyl]-N-[4-(trifluoromethyl)phenoxy]propan-1-imine
SMILESCC/C(=N\Oc1ccc(C(F)(F)F)cc1)c1cc(Cl)ccc1C(F)(F)F
InChIInChI=1S/C17H12ClF6NO/c1-2-15(13-9-11(18)5-8-14(13)17(22,23)24)25-26-12-6-3-10(4-7-12)16(19,20)21/h3-9H,2H2,1H3/b25-15+
InChIKeyXCSXGJHFDZPCPD-MFKUBSTISA-N
MW395.73 g/mol
LogP6.57
Rot. Bonds4

About (E)-1-[5-chloro-2-(trifluoromethyl)phenyl]-N-[4-(trifluoromethyl)phenoxy]propan-1-imine

(E)-1-[5-chloro-2-(trifluoromethyl)phenyl]-N-[4-(trifluoromethyl)phenoxy]propan-1-imine (PubChem CID 88957426) has the molecular formula C17H12ClF6NO and a molecular weight of 395.73 g/mol. Its IUPAC name is (E)-1-[5-chloro-2-(trifluoromethyl)phenyl]-N-[4-(trifluoromethyl)phenoxy]propan-1-imine.

Molecular Properties

Compound Name(E)-1-[5-chloro-2-(trifluoromethyl)phenyl]-N-[4-(trifluoromethyl)phenoxy]propan-1-imine
PubChem CID88957426
Molecular FormulaC17H12ClF6NO
Molecular Weight395.73 g/mol
Exact Mass395.05
IUPAC Name(E)-1-[5-chloro-2-(trifluoromethyl)phenyl]-N-[4-(trifluoromethyl)phenoxy]propan-1-imine
SMILESCC/C(=N\Oc1ccc(C(F)(F)F)cc1)c1cc(Cl)ccc1C(F)(F)F
InChIInChI=1S/C17H12ClF6NO/c1-2-15(13-9-11(18)5-8-14(13)17(22,23)24)25-26-12-6-3-10(4-7-12)16(19,20)21/h3-9H,2H2,1H3/b25-15+
InChIKeyXCSXGJHFDZPCPD-MFKUBSTISA-N
XLogP6.57
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.73
LogP ≤ 56.57
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-[4-(trifluoromethyl)phenoxy]propan-1-imine?
The IUPAC name of (E)-1-[5-chloro-2-(trifluoromethyl)phenyl]-N-[4-(trifluoromethyl)phenoxy]propan-1-imine (CID 88957426) is (E)-1-[5-chloro-2-(trifluoromethyl)phenyl]-N-[4-(trifluoromethyl)phenoxy]propan-1-imine.
What is the SMILES notation for (E)-1-[5-chloro-2-(trifluoromethyl)phenyl]-N-[4-(trifluoromethyl)phenoxy]propan-1-imine?
The canonical SMILES for (E)-1-[5-chloro-2-(trifluoromethyl)phenyl]-N-[4-(trifluoromethyl)phenoxy]propan-1-imine is CC/C(=N\Oc1ccc(C(F)(F)F)cc1)c1cc(Cl)ccc1C(F)(F)F.
What is the InChIKey of (E)-1-[5-chloro-2-(trifluoromethyl)phenyl]-N-[4-(trifluoromethyl)phenoxy]propan-1-imine?
The InChIKey is XCSXGJHFDZPCPD-MFKUBSTISA-N. The full InChI is InChI=1S/C17H12ClF6NO/c1-2-15(13-9-11(18)5-8-14(13)17(22,23)24)25-26-12-6-3-10(4-7-12)16(19,20)21/h3-9H,2H2,1H3/b25-15+.
What are the key properties of (E)-1-[5-chloro-2-(trifluoromethyl)phenyl]-N-[4-(trifluoromethyl)phenoxy]propan-1-imine?
(E)-1-[5-chloro-2-(trifluoromethyl)phenyl]-N-[4-(trifluoromethyl)phenoxy]propan-1-imine has a molecular weight of 395.73 g/mol, XLogP of 6.57, 4 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-[4-(trifluoromethyl)phenoxy]propan-1-imine is sourced from PubChem (CID 88957426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).