(1E,3Z)-3-N-(3-aminopropyl)-6-methyl-2-(trifluoromethyl)octa-1,3,7-triene-1,3,7-triamine

C13H23F3N4 — CID 155306417

IUPAC(1E,3Z)-3-N-(3-aminopropyl)-6-methyl-2-(trifluoromethyl)octa-1,3,7-triene-1,3,7-triamine
SMILESC=C(N)C(C)C/C=C(NCCCN)/C(=C\N)C(F)(F)F
InChIInChI=1S/C13H23F3N4/c1-9(10(2)19)4-5-12(20-7-3-6-17)11(8-18)13(14,15)16/h5,8-9,20H,2-4,6-7,17-19H2,1H3/b11-8+,12-5-
InChIKeyMGROJCVXONMGIC-WAWFYLEGSA-N
MW292.35 g/mol
LogP1.71
Rot. Bonds8

About (1E,3Z)-3-N-(3-aminopropyl)-6-methyl-2-(trifluoromethyl)octa-1,3,7-triene-1,3,7-triamine

(1E,3Z)-3-N-(3-aminopropyl)-6-methyl-2-(trifluoromethyl)octa-1,3,7-triene-1,3,7-triamine (PubChem CID 155306417) has the molecular formula C13H23F3N4 and a molecular weight of 292.35 g/mol. Its IUPAC name is (1E,3Z)-3-N-(3-aminopropyl)-6-methyl-2-(trifluoromethyl)octa-1,3,7-triene-1,3,7-triamine.

Molecular Properties

Compound Name(1E,3Z)-3-N-(3-aminopropyl)-6-methyl-2-(trifluoromethyl)octa-1,3,7-triene-1,3,7-triamine
PubChem CID155306417
Molecular FormulaC13H23F3N4
Molecular Weight292.35 g/mol
Exact Mass292.19
IUPAC Name(1E,3Z)-3-N-(3-aminopropyl)-6-methyl-2-(trifluoromethyl)octa-1,3,7-triene-1,3,7-triamine
SMILESC=C(N)C(C)C/C=C(NCCCN)/C(=C\N)C(F)(F)F
InChIInChI=1S/C13H23F3N4/c1-9(10(2)19)4-5-12(20-7-3-6-17)11(8-18)13(14,15)16/h5,8-9,20H,2-4,6-7,17-19H2,1H3/b11-8+,12-5-
InChIKeyMGROJCVXONMGIC-WAWFYLEGSA-N
XLogP1.71
TPSA90.09 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 51.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1E,3Z)-3-N-(3-aminopropyl)-6-methyl-2-(trifluoromethyl)octa-1,3,7-triene-1,3,7-triamine?
The IUPAC name of (1E,3Z)-3-N-(3-aminopropyl)-6-methyl-2-(trifluoromethyl)octa-1,3,7-triene-1,3,7-triamine (CID 155306417) is (1E,3Z)-3-N-(3-aminopropyl)-6-methyl-2-(trifluoromethyl)octa-1,3,7-triene-1,3,7-triamine.
What is the SMILES notation for (1E,3Z)-3-N-(3-aminopropyl)-6-methyl-2-(trifluoromethyl)octa-1,3,7-triene-1,3,7-triamine?
The canonical SMILES for (1E,3Z)-3-N-(3-aminopropyl)-6-methyl-2-(trifluoromethyl)octa-1,3,7-triene-1,3,7-triamine is C=C(N)C(C)C/C=C(NCCCN)/C(=C\N)C(F)(F)F.
What is the InChIKey of (1E,3Z)-3-N-(3-aminopropyl)-6-methyl-2-(trifluoromethyl)octa-1,3,7-triene-1,3,7-triamine?
The InChIKey is MGROJCVXONMGIC-WAWFYLEGSA-N. The full InChI is InChI=1S/C13H23F3N4/c1-9(10(2)19)4-5-12(20-7-3-6-17)11(8-18)13(14,15)16/h5,8-9,20H,2-4,6-7,17-19H2,1H3/b11-8+,12-5-.
What are the key properties of (1E,3Z)-3-N-(3-aminopropyl)-6-methyl-2-(trifluoromethyl)octa-1,3,7-triene-1,3,7-triamine?
(1E,3Z)-3-N-(3-aminopropyl)-6-methyl-2-(trifluoromethyl)octa-1,3,7-triene-1,3,7-triamine has a molecular weight of 292.35 g/mol, XLogP of 1.71, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3Z)-3-N-(3-aminopropyl)-6-methyl-2-(trifluoromethyl)octa-1,3,7-triene-1,3,7-triamine is sourced from PubChem (CID 155306417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).