(E)-1,1,1-trifluoro-4-methylhex-3-ene-2,5-diimine

C7H9F3N2 — CID 139435452

IUPAC(E)-1,1,1-trifluoro-4-methylhex-3-ene-2,5-diimine
SMILES[H]/N=C(C)/C(C)=C/C(=N\[H])C(F)(F)F
InChIInChI=1S/C7H9F3N2/c1-4(5(2)11)3-6(12)7(8,9)10/h3,11-12H,1-2H3/b4-3+,11-5+,12-6+
InChIKeyGVDQNGVTHXBFQJ-QUSYCGCJSA-N
MW178.16 g/mol
LogP2.55
Rot. Bonds2

About (E)-1,1,1-trifluoro-4-methylhex-3-ene-2,5-diimine

(E)-1,1,1-trifluoro-4-methylhex-3-ene-2,5-diimine (PubChem CID 139435452) has the molecular formula C7H9F3N2 and a molecular weight of 178.16 g/mol. Its IUPAC name is (E)-1,1,1-trifluoro-4-methylhex-3-ene-2,5-diimine.

Molecular Properties

Compound Name(E)-1,1,1-trifluoro-4-methylhex-3-ene-2,5-diimine
PubChem CID139435452
Molecular FormulaC7H9F3N2
Molecular Weight178.16 g/mol
Exact Mass178.07
IUPAC Name(E)-1,1,1-trifluoro-4-methylhex-3-ene-2,5-diimine
SMILES[H]/N=C(C)/C(C)=C/C(=N\[H])C(F)(F)F
InChIInChI=1S/C7H9F3N2/c1-4(5(2)11)3-6(12)7(8,9)10/h3,11-12H,1-2H3/b4-3+,11-5+,12-6+
InChIKeyGVDQNGVTHXBFQJ-QUSYCGCJSA-N
XLogP2.55
TPSA47.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.16
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1,1,1-trifluoro-4-methylhex-3-ene-2,5-diimine?
The IUPAC name of (E)-1,1,1-trifluoro-4-methylhex-3-ene-2,5-diimine (CID 139435452) is (E)-1,1,1-trifluoro-4-methylhex-3-ene-2,5-diimine.
What is the SMILES notation for (E)-1,1,1-trifluoro-4-methylhex-3-ene-2,5-diimine?
The canonical SMILES for (E)-1,1,1-trifluoro-4-methylhex-3-ene-2,5-diimine is [H]/N=C(C)/C(C)=C/C(=N\[H])C(F)(F)F.
What is the InChIKey of (E)-1,1,1-trifluoro-4-methylhex-3-ene-2,5-diimine?
The InChIKey is GVDQNGVTHXBFQJ-QUSYCGCJSA-N. The full InChI is InChI=1S/C7H9F3N2/c1-4(5(2)11)3-6(12)7(8,9)10/h3,11-12H,1-2H3/b4-3+,11-5+,12-6+.
What are the key properties of (E)-1,1,1-trifluoro-4-methylhex-3-ene-2,5-diimine?
(E)-1,1,1-trifluoro-4-methylhex-3-ene-2,5-diimine has a molecular weight of 178.16 g/mol, XLogP of 2.55, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,1,1-trifluoro-4-methylhex-3-ene-2,5-diimine is sourced from PubChem (CID 139435452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).