(6E)-N-ethenyl-8-fluoro-3-methyl-6-(2-methylprop-1-enyl)nona-1,6,8-trien-4-yn-2-amine

C16H20FN — CID 143512449

IUPAC(6E)-N-ethenyl-8-fluoro-3-methyl-6-(2-methylprop-1-enyl)nona-1,6,8-trien-4-yn-2-amine
SMILESC=CNC(=C)C(C)C#C/C(C=C(C)C)=C/C(=C)F
InChIInChI=1S/C16H20FN/c1-7-18-15(6)13(4)8-9-16(10-12(2)3)11-14(5)17/h7,10-11,13,18H,1,5-6H2,2-4H3/b16-11-
InChIKeyVJHBETOHCHAJEE-WJDWOHSUSA-N
MW245.34 g/mol
LogP4.25
Rot. Bonds5

About (6E)-N-ethenyl-8-fluoro-3-methyl-6-(2-methylprop-1-enyl)nona-1,6,8-trien-4-yn-2-amine

(6E)-N-ethenyl-8-fluoro-3-methyl-6-(2-methylprop-1-enyl)nona-1,6,8-trien-4-yn-2-amine (PubChem CID 143512449) has the molecular formula C16H20FN and a molecular weight of 245.34 g/mol. Its IUPAC name is (6E)-N-ethenyl-8-fluoro-3-methyl-6-(2-methylprop-1-enyl)nona-1,6,8-trien-4-yn-2-amine.

Molecular Properties

Compound Name(6E)-N-ethenyl-8-fluoro-3-methyl-6-(2-methylprop-1-enyl)nona-1,6,8-trien-4-yn-2-amine
PubChem CID143512449
Molecular FormulaC16H20FN
Molecular Weight245.34 g/mol
Exact Mass245.16
IUPAC Name(6E)-N-ethenyl-8-fluoro-3-methyl-6-(2-methylprop-1-enyl)nona-1,6,8-trien-4-yn-2-amine
SMILESC=CNC(=C)C(C)C#C/C(C=C(C)C)=C/C(=C)F
InChIInChI=1S/C16H20FN/c1-7-18-15(6)13(4)8-9-16(10-12(2)3)11-14(5)17/h7,10-11,13,18H,1,5-6H2,2-4H3/b16-11-
InChIKeyVJHBETOHCHAJEE-WJDWOHSUSA-N
XLogP4.25
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.34
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6E)-N-ethenyl-8-fluoro-3-methyl-6-(2-methylprop-1-enyl)nona-1,6,8-trien-4-yn-2-amine?
The IUPAC name of (6E)-N-ethenyl-8-fluoro-3-methyl-6-(2-methylprop-1-enyl)nona-1,6,8-trien-4-yn-2-amine (CID 143512449) is (6E)-N-ethenyl-8-fluoro-3-methyl-6-(2-methylprop-1-enyl)nona-1,6,8-trien-4-yn-2-amine.
What is the SMILES notation for (6E)-N-ethenyl-8-fluoro-3-methyl-6-(2-methylprop-1-enyl)nona-1,6,8-trien-4-yn-2-amine?
The canonical SMILES for (6E)-N-ethenyl-8-fluoro-3-methyl-6-(2-methylprop-1-enyl)nona-1,6,8-trien-4-yn-2-amine is C=CNC(=C)C(C)C#C/C(C=C(C)C)=C/C(=C)F.
What is the InChIKey of (6E)-N-ethenyl-8-fluoro-3-methyl-6-(2-methylprop-1-enyl)nona-1,6,8-trien-4-yn-2-amine?
The InChIKey is VJHBETOHCHAJEE-WJDWOHSUSA-N. The full InChI is InChI=1S/C16H20FN/c1-7-18-15(6)13(4)8-9-16(10-12(2)3)11-14(5)17/h7,10-11,13,18H,1,5-6H2,2-4H3/b16-11-.
What are the key properties of (6E)-N-ethenyl-8-fluoro-3-methyl-6-(2-methylprop-1-enyl)nona-1,6,8-trien-4-yn-2-amine?
(6E)-N-ethenyl-8-fluoro-3-methyl-6-(2-methylprop-1-enyl)nona-1,6,8-trien-4-yn-2-amine has a molecular weight of 245.34 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-N-ethenyl-8-fluoro-3-methyl-6-(2-methylprop-1-enyl)nona-1,6,8-trien-4-yn-2-amine is sourced from PubChem (CID 143512449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).