(E)-1-(4-chlorophenyl)-N-[(E)-1,1,1,4,4,4-hexafluorobut-2-en-2-yl]oxyethanimine

C12H8ClF6NO — CID 172946967

IUPAC(E)-1-(4-chlorophenyl)-N-[(E)-1,1,1,4,4,4-hexafluorobut-2-en-2-yl]oxyethanimine
SMILESC/C(=N\O/C(=C/C(F)(F)F)C(F)(F)F)c1ccc(Cl)cc1
InChIInChI=1S/C12H8ClF6NO/c1-7(8-2-4-9(13)5-3-8)20-21-10(12(17,18)19)6-11(14,15)16/h2-6H,1H3/b10-6+,20-7+
InChIKeyWKYPWHWQUGNRTP-VIJYEEGDSA-N
MW331.64 g/mol
LogP5.09
Rot. Bonds3

About (E)-1-(4-chlorophenyl)-N-[(E)-1,1,1,4,4,4-hexafluorobut-2-en-2-yl]oxyethanimine

(E)-1-(4-chlorophenyl)-N-[(E)-1,1,1,4,4,4-hexafluorobut-2-en-2-yl]oxyethanimine (PubChem CID 172946967) has the molecular formula C12H8ClF6NO and a molecular weight of 331.64 g/mol. Its IUPAC name is (E)-1-(4-chlorophenyl)-N-[(E)-1,1,1,4,4,4-hexafluorobut-2-en-2-yl]oxyethanimine.

Molecular Properties

Compound Name(E)-1-(4-chlorophenyl)-N-[(E)-1,1,1,4,4,4-hexafluorobut-2-en-2-yl]oxyethanimine
PubChem CID172946967
Molecular FormulaC12H8ClF6NO
Molecular Weight331.64 g/mol
Exact Mass331.02
IUPAC Name(E)-1-(4-chlorophenyl)-N-[(E)-1,1,1,4,4,4-hexafluorobut-2-en-2-yl]oxyethanimine
SMILESC/C(=N\O/C(=C/C(F)(F)F)C(F)(F)F)c1ccc(Cl)cc1
InChIInChI=1S/C12H8ClF6NO/c1-7(8-2-4-9(13)5-3-8)20-21-10(12(17,18)19)6-11(14,15)16/h2-6H,1H3/b10-6+,20-7+
InChIKeyWKYPWHWQUGNRTP-VIJYEEGDSA-N
XLogP5.09
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.64
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-1-(4-chlorophenyl)-N-[(E)-1,1,1,4,4,4-hexafluorobut-2-en-2-yl]oxyethanimine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-chlorophenyl)-N-[(E)-1,1,1,4,4,4-hexafluorobut-2-en-2-yl]oxyethanimine?
The IUPAC name of (E)-1-(4-chlorophenyl)-N-[(E)-1,1,1,4,4,4-hexafluorobut-2-en-2-yl]oxyethanimine (CID 172946967) is (E)-1-(4-chlorophenyl)-N-[(E)-1,1,1,4,4,4-hexafluorobut-2-en-2-yl]oxyethanimine.
What is the SMILES notation for (E)-1-(4-chlorophenyl)-N-[(E)-1,1,1,4,4,4-hexafluorobut-2-en-2-yl]oxyethanimine?
The canonical SMILES for (E)-1-(4-chlorophenyl)-N-[(E)-1,1,1,4,4,4-hexafluorobut-2-en-2-yl]oxyethanimine is C/C(=N\O/C(=C/C(F)(F)F)C(F)(F)F)c1ccc(Cl)cc1.
What is the InChIKey of (E)-1-(4-chlorophenyl)-N-[(E)-1,1,1,4,4,4-hexafluorobut-2-en-2-yl]oxyethanimine?
The InChIKey is WKYPWHWQUGNRTP-VIJYEEGDSA-N. The full InChI is InChI=1S/C12H8ClF6NO/c1-7(8-2-4-9(13)5-3-8)20-21-10(12(17,18)19)6-11(14,15)16/h2-6H,1H3/b10-6+,20-7+.
What are the key properties of (E)-1-(4-chlorophenyl)-N-[(E)-1,1,1,4,4,4-hexafluorobut-2-en-2-yl]oxyethanimine?
(E)-1-(4-chlorophenyl)-N-[(E)-1,1,1,4,4,4-hexafluorobut-2-en-2-yl]oxyethanimine has a molecular weight of 331.64 g/mol, XLogP of 5.09, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-chlorophenyl)-N-[(E)-1,1,1,4,4,4-hexafluorobut-2-en-2-yl]oxyethanimine is sourced from PubChem (CID 172946967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).