(4E)-N-ethyl-4-(trifluoromethyl)-3,6-dihydro-1H-azocin-2-imine

C10H13F3N2 — CID 142886201

IUPAC(4E)-N-ethyl-4-(trifluoromethyl)-3,6-dihydro-1H-azocin-2-imine
SMILESCC/N=C1/C/C(C(F)(F)F)=C\CC=CN1
InChIInChI=1S/C10H13F3N2/c1-2-14-9-7-8(10(11,12)13)5-3-4-6-15-9/h4-6H,2-3,7H2,1H3,(H,14,15)/b6-4?,8-5+
InChIKeyKJWYUTKWJYVDJP-ZDAFHCPXSA-N
MW218.22 g/mol
LogP2.79
Rot. Bonds1

About (4E)-N-ethyl-4-(trifluoromethyl)-3,6-dihydro-1H-azocin-2-imine

(4E)-N-ethyl-4-(trifluoromethyl)-3,6-dihydro-1H-azocin-2-imine (PubChem CID 142886201) has the molecular formula C10H13F3N2 and a molecular weight of 218.22 g/mol. Its IUPAC name is (4E)-N-ethyl-4-(trifluoromethyl)-3,6-dihydro-1H-azocin-2-imine.

Molecular Properties

Compound Name(4E)-N-ethyl-4-(trifluoromethyl)-3,6-dihydro-1H-azocin-2-imine
PubChem CID142886201
Molecular FormulaC10H13F3N2
Molecular Weight218.22 g/mol
Exact Mass218.10
IUPAC Name(4E)-N-ethyl-4-(trifluoromethyl)-3,6-dihydro-1H-azocin-2-imine
SMILESCC/N=C1/C/C(C(F)(F)F)=C\CC=CN1
InChIInChI=1S/C10H13F3N2/c1-2-14-9-7-8(10(11,12)13)5-3-4-6-15-9/h4-6H,2-3,7H2,1H3,(H,14,15)/b6-4?,8-5+
InChIKeyKJWYUTKWJYVDJP-ZDAFHCPXSA-N
XLogP2.79
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.22
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-N-ethyl-4-(trifluoromethyl)-3,6-dihydro-1H-azocin-2-imine?
The IUPAC name of (4E)-N-ethyl-4-(trifluoromethyl)-3,6-dihydro-1H-azocin-2-imine (CID 142886201) is (4E)-N-ethyl-4-(trifluoromethyl)-3,6-dihydro-1H-azocin-2-imine.
What is the SMILES notation for (4E)-N-ethyl-4-(trifluoromethyl)-3,6-dihydro-1H-azocin-2-imine?
The canonical SMILES for (4E)-N-ethyl-4-(trifluoromethyl)-3,6-dihydro-1H-azocin-2-imine is CC/N=C1/C/C(C(F)(F)F)=C\CC=CN1.
What is the InChIKey of (4E)-N-ethyl-4-(trifluoromethyl)-3,6-dihydro-1H-azocin-2-imine?
The InChIKey is KJWYUTKWJYVDJP-ZDAFHCPXSA-N. The full InChI is InChI=1S/C10H13F3N2/c1-2-14-9-7-8(10(11,12)13)5-3-4-6-15-9/h4-6H,2-3,7H2,1H3,(H,14,15)/b6-4?,8-5+.
What are the key properties of (4E)-N-ethyl-4-(trifluoromethyl)-3,6-dihydro-1H-azocin-2-imine?
(4E)-N-ethyl-4-(trifluoromethyl)-3,6-dihydro-1H-azocin-2-imine has a molecular weight of 218.22 g/mol, XLogP of 2.79, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-N-ethyl-4-(trifluoromethyl)-3,6-dihydro-1H-azocin-2-imine is sourced from PubChem (CID 142886201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).