N-ethyl-N'-[(2E,4E,6Z)-8-fluoro-2,4-dimethylocta-2,4,6-trienyl]-N'-methylethane-1,2-diamine

C15H27FN2 — CID 142864023

IUPACN-ethyl-N'-[(2E,4E,6Z)-8-fluoro-2,4-dimethylocta-2,4,6-trienyl]-N'-methylethane-1,2-diamine
SMILESCCNCCN(C)C/C(C)=C/C(C)=C/C=C\CF
InChIInChI=1S/C15H27FN2/c1-5-17-10-11-18(4)13-15(3)12-14(2)8-6-7-9-16/h6-8,12,17H,5,9-11,13H2,1-4H3/b7-6-,14-8+,15-12+
InChIKeyWLFRQMYAPPKWTL-GNVIZVHTSA-N
MW254.39 g/mol
LogP2.95
Rot. Bonds9

About N-ethyl-N'-[(2E,4E,6Z)-8-fluoro-2,4-dimethylocta-2,4,6-trienyl]-N'-methylethane-1,2-diamine

N-ethyl-N'-[(2E,4E,6Z)-8-fluoro-2,4-dimethylocta-2,4,6-trienyl]-N'-methylethane-1,2-diamine (PubChem CID 142864023) has the molecular formula C15H27FN2 and a molecular weight of 254.39 g/mol. Its IUPAC name is N-ethyl-N'-[(2E,4E,6Z)-8-fluoro-2,4-dimethylocta-2,4,6-trienyl]-N'-methylethane-1,2-diamine.

Molecular Properties

Compound NameN-ethyl-N'-[(2E,4E,6Z)-8-fluoro-2,4-dimethylocta-2,4,6-trienyl]-N'-methylethane-1,2-diamine
PubChem CID142864023
Molecular FormulaC15H27FN2
Molecular Weight254.39 g/mol
Exact Mass254.22
IUPAC NameN-ethyl-N'-[(2E,4E,6Z)-8-fluoro-2,4-dimethylocta-2,4,6-trienyl]-N'-methylethane-1,2-diamine
SMILESCCNCCN(C)C/C(C)=C/C(C)=C/C=C\CF
InChIInChI=1S/C15H27FN2/c1-5-17-10-11-18(4)13-15(3)12-14(2)8-6-7-9-16/h6-8,12,17H,5,9-11,13H2,1-4H3/b7-6-,14-8+,15-12+
InChIKeyWLFRQMYAPPKWTL-GNVIZVHTSA-N
XLogP2.95
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.39
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[(2E,4E,6Z)-8-fluoro-2,4-dimethylocta-2,4,6-trienyl]-N'-methylethane-1,2-diamine?
The IUPAC name of N-ethyl-N'-[(2E,4E,6Z)-8-fluoro-2,4-dimethylocta-2,4,6-trienyl]-N'-methylethane-1,2-diamine (CID 142864023) is N-ethyl-N'-[(2E,4E,6Z)-8-fluoro-2,4-dimethylocta-2,4,6-trienyl]-N'-methylethane-1,2-diamine.
What is the SMILES notation for N-ethyl-N'-[(2E,4E,6Z)-8-fluoro-2,4-dimethylocta-2,4,6-trienyl]-N'-methylethane-1,2-diamine?
The canonical SMILES for N-ethyl-N'-[(2E,4E,6Z)-8-fluoro-2,4-dimethylocta-2,4,6-trienyl]-N'-methylethane-1,2-diamine is CCNCCN(C)C/C(C)=C/C(C)=C/C=C\CF.
What is the InChIKey of N-ethyl-N'-[(2E,4E,6Z)-8-fluoro-2,4-dimethylocta-2,4,6-trienyl]-N'-methylethane-1,2-diamine?
The InChIKey is WLFRQMYAPPKWTL-GNVIZVHTSA-N. The full InChI is InChI=1S/C15H27FN2/c1-5-17-10-11-18(4)13-15(3)12-14(2)8-6-7-9-16/h6-8,12,17H,5,9-11,13H2,1-4H3/b7-6-,14-8+,15-12+.
What are the key properties of N-ethyl-N'-[(2E,4E,6Z)-8-fluoro-2,4-dimethylocta-2,4,6-trienyl]-N'-methylethane-1,2-diamine?
N-ethyl-N'-[(2E,4E,6Z)-8-fluoro-2,4-dimethylocta-2,4,6-trienyl]-N'-methylethane-1,2-diamine has a molecular weight of 254.39 g/mol, XLogP of 2.95, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[(2E,4E,6Z)-8-fluoro-2,4-dimethylocta-2,4,6-trienyl]-N'-methylethane-1,2-diamine is sourced from PubChem (CID 142864023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).