(3E,5Z)-N-(2-fluoro-2-methylpropyl)-3,9-dimethyl-6-prop-1-en-2-yldodeca-1,3,5-trien-2-amine

C21H36FN — CID 155002025

IUPAC(3E,5Z)-N-(2-fluoro-2-methylpropyl)-3,9-dimethyl-6-prop-1-en-2-yldodeca-1,3,5-trien-2-amine
SMILESC=C(C)/C(=C\C=C(/C)C(=C)NCC(C)(C)F)CCC(C)CCC
InChIInChI=1S/C21H36FN/c1-9-10-17(4)11-13-20(16(2)3)14-12-18(5)19(6)23-15-21(7,8)22/h12,14,17,23H,2,6,9-11,13,15H2,1,3-5,7-8H3/b18-12+,20-14-
InChIKeyIBQJIWOIHCAJCN-HVBZWIGSSA-N
MW321.52 g/mol
LogP6.50
Rot. Bonds11

About (3E,5Z)-N-(2-fluoro-2-methylpropyl)-3,9-dimethyl-6-prop-1-en-2-yldodeca-1,3,5-trien-2-amine

(3E,5Z)-N-(2-fluoro-2-methylpropyl)-3,9-dimethyl-6-prop-1-en-2-yldodeca-1,3,5-trien-2-amine (PubChem CID 155002025) has the molecular formula C21H36FN and a molecular weight of 321.52 g/mol. Its IUPAC name is (3E,5Z)-N-(2-fluoro-2-methylpropyl)-3,9-dimethyl-6-prop-1-en-2-yldodeca-1,3,5-trien-2-amine.

Molecular Properties

Compound Name(3E,5Z)-N-(2-fluoro-2-methylpropyl)-3,9-dimethyl-6-prop-1-en-2-yldodeca-1,3,5-trien-2-amine
PubChem CID155002025
Molecular FormulaC21H36FN
Molecular Weight321.52 g/mol
Exact Mass321.28
IUPAC Name(3E,5Z)-N-(2-fluoro-2-methylpropyl)-3,9-dimethyl-6-prop-1-en-2-yldodeca-1,3,5-trien-2-amine
SMILESC=C(C)/C(=C\C=C(/C)C(=C)NCC(C)(C)F)CCC(C)CCC
InChIInChI=1S/C21H36FN/c1-9-10-17(4)11-13-20(16(2)3)14-12-18(5)19(6)23-15-21(7,8)22/h12,14,17,23H,2,6,9-11,13,15H2,1,3-5,7-8H3/b18-12+,20-14-
InChIKeyIBQJIWOIHCAJCN-HVBZWIGSSA-N
XLogP6.50
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.52
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-N-(2-fluoro-2-methylpropyl)-3,9-dimethyl-6-prop-1-en-2-yldodeca-1,3,5-trien-2-amine?
The IUPAC name of (3E,5Z)-N-(2-fluoro-2-methylpropyl)-3,9-dimethyl-6-prop-1-en-2-yldodeca-1,3,5-trien-2-amine (CID 155002025) is (3E,5Z)-N-(2-fluoro-2-methylpropyl)-3,9-dimethyl-6-prop-1-en-2-yldodeca-1,3,5-trien-2-amine.
What is the SMILES notation for (3E,5Z)-N-(2-fluoro-2-methylpropyl)-3,9-dimethyl-6-prop-1-en-2-yldodeca-1,3,5-trien-2-amine?
The canonical SMILES for (3E,5Z)-N-(2-fluoro-2-methylpropyl)-3,9-dimethyl-6-prop-1-en-2-yldodeca-1,3,5-trien-2-amine is C=C(C)/C(=C\C=C(/C)C(=C)NCC(C)(C)F)CCC(C)CCC.
What is the InChIKey of (3E,5Z)-N-(2-fluoro-2-methylpropyl)-3,9-dimethyl-6-prop-1-en-2-yldodeca-1,3,5-trien-2-amine?
The InChIKey is IBQJIWOIHCAJCN-HVBZWIGSSA-N. The full InChI is InChI=1S/C21H36FN/c1-9-10-17(4)11-13-20(16(2)3)14-12-18(5)19(6)23-15-21(7,8)22/h12,14,17,23H,2,6,9-11,13,15H2,1,3-5,7-8H3/b18-12+,20-14-.
What are the key properties of (3E,5Z)-N-(2-fluoro-2-methylpropyl)-3,9-dimethyl-6-prop-1-en-2-yldodeca-1,3,5-trien-2-amine?
(3E,5Z)-N-(2-fluoro-2-methylpropyl)-3,9-dimethyl-6-prop-1-en-2-yldodeca-1,3,5-trien-2-amine has a molecular weight of 321.52 g/mol, XLogP of 6.50, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-N-(2-fluoro-2-methylpropyl)-3,9-dimethyl-6-prop-1-en-2-yldodeca-1,3,5-trien-2-amine is sourced from PubChem (CID 155002025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).