(6E)-5-ethyl-6-(2-fluoropropyl)nona-4,6,8-triene-1,2-diimine

C14H21FN2 — CID 91482859

IUPAC(6E)-5-ethyl-6-(2-fluoropropyl)nona-4,6,8-triene-1,2-diimine
SMILES[H]/N=C(\C=N\[H])CC=C(CC)/C(=C/C=C)CC(C)F
InChIInChI=1S/C14H21FN2/c1-4-6-13(9-11(3)15)12(5-2)7-8-14(17)10-16/h4,6-7,10-11,16-17H,1,5,8-9H2,2-3H3/b12-7?,13-6+,16-10+,17-14-
InChIKeyWAJSDNBRLBUVCP-MTBQWWDMSA-N
MW236.33 g/mol
LogP4.24
Rot. Bonds8

About (6E)-5-ethyl-6-(2-fluoropropyl)nona-4,6,8-triene-1,2-diimine

(6E)-5-ethyl-6-(2-fluoropropyl)nona-4,6,8-triene-1,2-diimine (PubChem CID 91482859) has the molecular formula C14H21FN2 and a molecular weight of 236.33 g/mol. Its IUPAC name is (6E)-5-ethyl-6-(2-fluoropropyl)nona-4,6,8-triene-1,2-diimine.

Molecular Properties

Compound Name(6E)-5-ethyl-6-(2-fluoropropyl)nona-4,6,8-triene-1,2-diimine
PubChem CID91482859
Molecular FormulaC14H21FN2
Molecular Weight236.33 g/mol
Exact Mass236.17
IUPAC Name(6E)-5-ethyl-6-(2-fluoropropyl)nona-4,6,8-triene-1,2-diimine
SMILES[H]/N=C(\C=N\[H])CC=C(CC)/C(=C/C=C)CC(C)F
InChIInChI=1S/C14H21FN2/c1-4-6-13(9-11(3)15)12(5-2)7-8-14(17)10-16/h4,6-7,10-11,16-17H,1,5,8-9H2,2-3H3/b12-7?,13-6+,16-10+,17-14-
InChIKeyWAJSDNBRLBUVCP-MTBQWWDMSA-N
XLogP4.24
TPSA47.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.33
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6E)-5-ethyl-6-(2-fluoropropyl)nona-4,6,8-triene-1,2-diimine?
The IUPAC name of (6E)-5-ethyl-6-(2-fluoropropyl)nona-4,6,8-triene-1,2-diimine (CID 91482859) is (6E)-5-ethyl-6-(2-fluoropropyl)nona-4,6,8-triene-1,2-diimine.
What is the SMILES notation for (6E)-5-ethyl-6-(2-fluoropropyl)nona-4,6,8-triene-1,2-diimine?
The canonical SMILES for (6E)-5-ethyl-6-(2-fluoropropyl)nona-4,6,8-triene-1,2-diimine is [H]/N=C(\C=N\[H])CC=C(CC)/C(=C/C=C)CC(C)F.
What is the InChIKey of (6E)-5-ethyl-6-(2-fluoropropyl)nona-4,6,8-triene-1,2-diimine?
The InChIKey is WAJSDNBRLBUVCP-MTBQWWDMSA-N. The full InChI is InChI=1S/C14H21FN2/c1-4-6-13(9-11(3)15)12(5-2)7-8-14(17)10-16/h4,6-7,10-11,16-17H,1,5,8-9H2,2-3H3/b12-7?,13-6+,16-10+,17-14-.
What are the key properties of (6E)-5-ethyl-6-(2-fluoropropyl)nona-4,6,8-triene-1,2-diimine?
(6E)-5-ethyl-6-(2-fluoropropyl)nona-4,6,8-triene-1,2-diimine has a molecular weight of 236.33 g/mol, XLogP of 4.24, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-5-ethyl-6-(2-fluoropropyl)nona-4,6,8-triene-1,2-diimine is sourced from PubChem (CID 91482859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).