(3E,5Z)-1-(4-ethylpiperazin-1-yl)-7-(trifluoromethyl)octa-3,5,7-trien-4-amine

C15H24F3N3 — CID 90140855

IUPAC(3E,5Z)-1-(4-ethylpiperazin-1-yl)-7-(trifluoromethyl)octa-3,5,7-trien-4-amine
SMILESC=C(/C=C\C(N)=C/CCN1CCN(CC)CC1)C(F)(F)F
InChIInChI=1S/C15H24F3N3/c1-3-20-9-11-21(12-10-20)8-4-5-14(19)7-6-13(2)15(16,17)18/h5-7H,2-4,8-12,19H2,1H3/b7-6-,14-5+
InChIKeyWNBGSFQWYHMRAO-WFRORPSUSA-N
MW303.37 g/mol
LogP2.53
Rot. Bonds6

About (3E,5Z)-1-(4-ethylpiperazin-1-yl)-7-(trifluoromethyl)octa-3,5,7-trien-4-amine

(3E,5Z)-1-(4-ethylpiperazin-1-yl)-7-(trifluoromethyl)octa-3,5,7-trien-4-amine (PubChem CID 90140855) has the molecular formula C15H24F3N3 and a molecular weight of 303.37 g/mol. Its IUPAC name is (3E,5Z)-1-(4-ethylpiperazin-1-yl)-7-(trifluoromethyl)octa-3,5,7-trien-4-amine.

Molecular Properties

Compound Name(3E,5Z)-1-(4-ethylpiperazin-1-yl)-7-(trifluoromethyl)octa-3,5,7-trien-4-amine
PubChem CID90140855
Molecular FormulaC15H24F3N3
Molecular Weight303.37 g/mol
Exact Mass303.19
IUPAC Name(3E,5Z)-1-(4-ethylpiperazin-1-yl)-7-(trifluoromethyl)octa-3,5,7-trien-4-amine
SMILESC=C(/C=C\C(N)=C/CCN1CCN(CC)CC1)C(F)(F)F
InChIInChI=1S/C15H24F3N3/c1-3-20-9-11-21(12-10-20)8-4-5-14(19)7-6-13(2)15(16,17)18/h5-7H,2-4,8-12,19H2,1H3/b7-6-,14-5+
InChIKeyWNBGSFQWYHMRAO-WFRORPSUSA-N
XLogP2.53
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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)-1-(4-ethylpiperazin-1-yl)-7-(trifluoromethyl)octa-3,5,7-trien-4-amine?
The IUPAC name of (3E,5Z)-1-(4-ethylpiperazin-1-yl)-7-(trifluoromethyl)octa-3,5,7-trien-4-amine (CID 90140855) is (3E,5Z)-1-(4-ethylpiperazin-1-yl)-7-(trifluoromethyl)octa-3,5,7-trien-4-amine.
What is the SMILES notation for (3E,5Z)-1-(4-ethylpiperazin-1-yl)-7-(trifluoromethyl)octa-3,5,7-trien-4-amine?
The canonical SMILES for (3E,5Z)-1-(4-ethylpiperazin-1-yl)-7-(trifluoromethyl)octa-3,5,7-trien-4-amine is C=C(/C=C\C(N)=C/CCN1CCN(CC)CC1)C(F)(F)F.
What is the InChIKey of (3E,5Z)-1-(4-ethylpiperazin-1-yl)-7-(trifluoromethyl)octa-3,5,7-trien-4-amine?
The InChIKey is WNBGSFQWYHMRAO-WFRORPSUSA-N. The full InChI is InChI=1S/C15H24F3N3/c1-3-20-9-11-21(12-10-20)8-4-5-14(19)7-6-13(2)15(16,17)18/h5-7H,2-4,8-12,19H2,1H3/b7-6-,14-5+.
What are the key properties of (3E,5Z)-1-(4-ethylpiperazin-1-yl)-7-(trifluoromethyl)octa-3,5,7-trien-4-amine?
(3E,5Z)-1-(4-ethylpiperazin-1-yl)-7-(trifluoromethyl)octa-3,5,7-trien-4-amine has a molecular weight of 303.37 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-1-(4-ethylpiperazin-1-yl)-7-(trifluoromethyl)octa-3,5,7-trien-4-amine is sourced from PubChem (CID 90140855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).