(2E,4Z)-1-(4-methylpiperazin-1-yl)-4-(3,3,3-trifluoroprop-1-en-2-yl)hepta-2,4,6-trien-1-one

C15H19F3N2O — CID 177186551

IUPAC(2E,4Z)-1-(4-methylpiperazin-1-yl)-4-(3,3,3-trifluoroprop-1-en-2-yl)hepta-2,4,6-trien-1-one
SMILESC=C/C=C(/C=C/C(=O)N1CCN(C)CC1)C(=C)C(F)(F)F
InChIInChI=1S/C15H19F3N2O/c1-4-5-13(12(2)15(16,17)18)6-7-14(21)20-10-8-19(3)9-11-20/h4-7H,1-2,8-11H2,3H3/b7-6+,13-5-
InChIKeyIGJDXCFTMPGLCC-HLJJKZETSA-N
MW300.32 g/mol
LogP2.55
Rot. Bonds4

About (2E,4Z)-1-(4-methylpiperazin-1-yl)-4-(3,3,3-trifluoroprop-1-en-2-yl)hepta-2,4,6-trien-1-one

(2E,4Z)-1-(4-methylpiperazin-1-yl)-4-(3,3,3-trifluoroprop-1-en-2-yl)hepta-2,4,6-trien-1-one (PubChem CID 177186551) has the molecular formula C15H19F3N2O and a molecular weight of 300.32 g/mol. Its IUPAC name is (2E,4Z)-1-(4-methylpiperazin-1-yl)-4-(3,3,3-trifluoroprop-1-en-2-yl)hepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name(2E,4Z)-1-(4-methylpiperazin-1-yl)-4-(3,3,3-trifluoroprop-1-en-2-yl)hepta-2,4,6-trien-1-one
PubChem CID177186551
Molecular FormulaC15H19F3N2O
Molecular Weight300.32 g/mol
Exact Mass300.14
IUPAC Name(2E,4Z)-1-(4-methylpiperazin-1-yl)-4-(3,3,3-trifluoroprop-1-en-2-yl)hepta-2,4,6-trien-1-one
SMILESC=C/C=C(/C=C/C(=O)N1CCN(C)CC1)C(=C)C(F)(F)F
InChIInChI=1S/C15H19F3N2O/c1-4-5-13(12(2)15(16,17)18)6-7-14(21)20-10-8-19(3)9-11-20/h4-7H,1-2,8-11H2,3H3/b7-6+,13-5-
InChIKeyIGJDXCFTMPGLCC-HLJJKZETSA-N
XLogP2.55
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 (2E,4Z)-1-(4-methylpiperazin-1-yl)-4-(3,3,3-trifluoroprop-1-en-2-yl)hepta-2,4,6-trien-1-one?
The IUPAC name of (2E,4Z)-1-(4-methylpiperazin-1-yl)-4-(3,3,3-trifluoroprop-1-en-2-yl)hepta-2,4,6-trien-1-one (CID 177186551) is (2E,4Z)-1-(4-methylpiperazin-1-yl)-4-(3,3,3-trifluoroprop-1-en-2-yl)hepta-2,4,6-trien-1-one.
What is the SMILES notation for (2E,4Z)-1-(4-methylpiperazin-1-yl)-4-(3,3,3-trifluoroprop-1-en-2-yl)hepta-2,4,6-trien-1-one?
The canonical SMILES for (2E,4Z)-1-(4-methylpiperazin-1-yl)-4-(3,3,3-trifluoroprop-1-en-2-yl)hepta-2,4,6-trien-1-one is C=C/C=C(/C=C/C(=O)N1CCN(C)CC1)C(=C)C(F)(F)F.
What is the InChIKey of (2E,4Z)-1-(4-methylpiperazin-1-yl)-4-(3,3,3-trifluoroprop-1-en-2-yl)hepta-2,4,6-trien-1-one?
The InChIKey is IGJDXCFTMPGLCC-HLJJKZETSA-N. The full InChI is InChI=1S/C15H19F3N2O/c1-4-5-13(12(2)15(16,17)18)6-7-14(21)20-10-8-19(3)9-11-20/h4-7H,1-2,8-11H2,3H3/b7-6+,13-5-.
What are the key properties of (2E,4Z)-1-(4-methylpiperazin-1-yl)-4-(3,3,3-trifluoroprop-1-en-2-yl)hepta-2,4,6-trien-1-one?
(2E,4Z)-1-(4-methylpiperazin-1-yl)-4-(3,3,3-trifluoroprop-1-en-2-yl)hepta-2,4,6-trien-1-one has a molecular weight of 300.32 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-1-(4-methylpiperazin-1-yl)-4-(3,3,3-trifluoroprop-1-en-2-yl)hepta-2,4,6-trien-1-one is sourced from PubChem (CID 177186551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).