(3E)-3-(2-methoxyethoxy)hexa-1,3,5-triene;2,2,2-trifluoro-N-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]ethanamine

C19H34F3N3O2 — CID 143431640

IUPAC(3E)-3-(2-methoxyethoxy)hexa-1,3,5-triene;2,2,2-trifluoro-N-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]ethanamine
SMILESC=C/C=C(\C=C)OCCOC.CN1CCN(CCN(C)CC(F)(F)F)CC1
InChIInChI=1S/C10H20F3N3.C9H14O2/c1-14-3-6-16(7-4-14)8-5-15(2)9-10(11,12)13;1-4-6-9(5-2)11-8-7-10-3/h3-9H2,1-2H3;4-6H,1-2,7-8H2,3H3/b;9-6+
InChIKeyUVICBEIHGNTZSX-RRJFPGPQSA-N
MW393.49 g/mol
LogP2.63
Rot. Bonds10

About (3E)-3-(2-methoxyethoxy)hexa-1,3,5-triene;2,2,2-trifluoro-N-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]ethanamine

(3E)-3-(2-methoxyethoxy)hexa-1,3,5-triene;2,2,2-trifluoro-N-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]ethanamine (PubChem CID 143431640) has the molecular formula C19H34F3N3O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is (3E)-3-(2-methoxyethoxy)hexa-1,3,5-triene;2,2,2-trifluoro-N-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]ethanamine.

Molecular Properties

Compound Name(3E)-3-(2-methoxyethoxy)hexa-1,3,5-triene;2,2,2-trifluoro-N-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]ethanamine
PubChem CID143431640
Molecular FormulaC19H34F3N3O2
Molecular Weight393.49 g/mol
Exact Mass393.26
IUPAC Name(3E)-3-(2-methoxyethoxy)hexa-1,3,5-triene;2,2,2-trifluoro-N-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]ethanamine
SMILESC=C/C=C(\C=C)OCCOC.CN1CCN(CCN(C)CC(F)(F)F)CC1
InChIInChI=1S/C10H20F3N3.C9H14O2/c1-14-3-6-16(7-4-14)8-5-15(2)9-10(11,12)13;1-4-6-9(5-2)11-8-7-10-3/h3-9H2,1-2H3;4-6H,1-2,7-8H2,3H3/b;9-6+
InChIKeyUVICBEIHGNTZSX-RRJFPGPQSA-N
XLogP2.63
TPSA28.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 (3E)-3-(2-methoxyethoxy)hexa-1,3,5-triene;2,2,2-trifluoro-N-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]ethanamine?
The IUPAC name of (3E)-3-(2-methoxyethoxy)hexa-1,3,5-triene;2,2,2-trifluoro-N-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]ethanamine (CID 143431640) is (3E)-3-(2-methoxyethoxy)hexa-1,3,5-triene;2,2,2-trifluoro-N-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]ethanamine.
What is the SMILES notation for (3E)-3-(2-methoxyethoxy)hexa-1,3,5-triene;2,2,2-trifluoro-N-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]ethanamine?
The canonical SMILES for (3E)-3-(2-methoxyethoxy)hexa-1,3,5-triene;2,2,2-trifluoro-N-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]ethanamine is C=C/C=C(\C=C)OCCOC.CN1CCN(CCN(C)CC(F)(F)F)CC1.
What is the InChIKey of (3E)-3-(2-methoxyethoxy)hexa-1,3,5-triene;2,2,2-trifluoro-N-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]ethanamine?
The InChIKey is UVICBEIHGNTZSX-RRJFPGPQSA-N. The full InChI is InChI=1S/C10H20F3N3.C9H14O2/c1-14-3-6-16(7-4-14)8-5-15(2)9-10(11,12)13;1-4-6-9(5-2)11-8-7-10-3/h3-9H2,1-2H3;4-6H,1-2,7-8H2,3H3/b;9-6+.
What are the key properties of (3E)-3-(2-methoxyethoxy)hexa-1,3,5-triene;2,2,2-trifluoro-N-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]ethanamine?
(3E)-3-(2-methoxyethoxy)hexa-1,3,5-triene;2,2,2-trifluoro-N-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]ethanamine has a molecular weight of 393.49 g/mol, XLogP of 2.63, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(2-methoxyethoxy)hexa-1,3,5-triene;2,2,2-trifluoro-N-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]ethanamine is sourced from PubChem (CID 143431640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).