(2Z,4Z)-1-(2-ethyl-6-methylpiperazin-1-yl)-2-methyl-3-(trifluoromethyl)octa-2,4,7-trien-1-one

C17H25F3N2O — CID 91312681

IUPAC(2Z,4Z)-1-(2-ethyl-6-methylpiperazin-1-yl)-2-methyl-3-(trifluoromethyl)octa-2,4,7-trien-1-one
SMILESC=CC/C=C\C(=C(/C)C(=O)N1C(C)CNCC1CC)C(F)(F)F
InChIInChI=1S/C17H25F3N2O/c1-5-7-8-9-15(17(18,19)20)13(4)16(23)22-12(3)10-21-11-14(22)6-2/h5,8-9,12,14,21H,1,6-7,10-11H2,2-4H3/b9-8-,15-13-
InChIKeyHRDCOFRGAVLWLD-JDQZXNMFSA-N
MW330.39 g/mol
LogP3.60
Rot. Bonds5

About (2Z,4Z)-1-(2-ethyl-6-methylpiperazin-1-yl)-2-methyl-3-(trifluoromethyl)octa-2,4,7-trien-1-one

(2Z,4Z)-1-(2-ethyl-6-methylpiperazin-1-yl)-2-methyl-3-(trifluoromethyl)octa-2,4,7-trien-1-one (PubChem CID 91312681) has the molecular formula C17H25F3N2O and a molecular weight of 330.39 g/mol. Its IUPAC name is (2Z,4Z)-1-(2-ethyl-6-methylpiperazin-1-yl)-2-methyl-3-(trifluoromethyl)octa-2,4,7-trien-1-one.

Molecular Properties

Compound Name(2Z,4Z)-1-(2-ethyl-6-methylpiperazin-1-yl)-2-methyl-3-(trifluoromethyl)octa-2,4,7-trien-1-one
PubChem CID91312681
Molecular FormulaC17H25F3N2O
Molecular Weight330.39 g/mol
Exact Mass330.19
IUPAC Name(2Z,4Z)-1-(2-ethyl-6-methylpiperazin-1-yl)-2-methyl-3-(trifluoromethyl)octa-2,4,7-trien-1-one
SMILESC=CC/C=C\C(=C(/C)C(=O)N1C(C)CNCC1CC)C(F)(F)F
InChIInChI=1S/C17H25F3N2O/c1-5-7-8-9-15(17(18,19)20)13(4)16(23)22-12(3)10-21-11-14(22)6-2/h5,8-9,12,14,21H,1,6-7,10-11H2,2-4H3/b9-8-,15-13-
InChIKeyHRDCOFRGAVLWLD-JDQZXNMFSA-N
XLogP3.60
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,4Z)-1-(2-ethyl-6-methylpiperazin-1-yl)-2-methyl-3-(trifluoromethyl)octa-2,4,7-trien-1-one?
The IUPAC name of (2Z,4Z)-1-(2-ethyl-6-methylpiperazin-1-yl)-2-methyl-3-(trifluoromethyl)octa-2,4,7-trien-1-one (CID 91312681) is (2Z,4Z)-1-(2-ethyl-6-methylpiperazin-1-yl)-2-methyl-3-(trifluoromethyl)octa-2,4,7-trien-1-one.
What is the SMILES notation for (2Z,4Z)-1-(2-ethyl-6-methylpiperazin-1-yl)-2-methyl-3-(trifluoromethyl)octa-2,4,7-trien-1-one?
The canonical SMILES for (2Z,4Z)-1-(2-ethyl-6-methylpiperazin-1-yl)-2-methyl-3-(trifluoromethyl)octa-2,4,7-trien-1-one is C=CC/C=C\C(=C(/C)C(=O)N1C(C)CNCC1CC)C(F)(F)F.
What is the InChIKey of (2Z,4Z)-1-(2-ethyl-6-methylpiperazin-1-yl)-2-methyl-3-(trifluoromethyl)octa-2,4,7-trien-1-one?
The InChIKey is HRDCOFRGAVLWLD-JDQZXNMFSA-N. The full InChI is InChI=1S/C17H25F3N2O/c1-5-7-8-9-15(17(18,19)20)13(4)16(23)22-12(3)10-21-11-14(22)6-2/h5,8-9,12,14,21H,1,6-7,10-11H2,2-4H3/b9-8-,15-13-.
What are the key properties of (2Z,4Z)-1-(2-ethyl-6-methylpiperazin-1-yl)-2-methyl-3-(trifluoromethyl)octa-2,4,7-trien-1-one?
(2Z,4Z)-1-(2-ethyl-6-methylpiperazin-1-yl)-2-methyl-3-(trifluoromethyl)octa-2,4,7-trien-1-one has a molecular weight of 330.39 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z)-1-(2-ethyl-6-methylpiperazin-1-yl)-2-methyl-3-(trifluoromethyl)octa-2,4,7-trien-1-one is sourced from PubChem (CID 91312681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).