(3Z)-7,7,7-trifluoro-6-methyl-5-(piperazin-1-ylmethyl)hepta-3,5-dien-2-imine

C13H20F3N3 — CID 123648186

IUPAC(3Z)-7,7,7-trifluoro-6-methyl-5-(piperazin-1-ylmethyl)hepta-3,5-dien-2-imine
SMILES[H]/N=C(C)\C=C/C(CN1CCNCC1)=C(C)C(F)(F)F
InChIInChI=1S/C13H20F3N3/c1-10(17)3-4-12(11(2)13(14,15)16)9-19-7-5-18-6-8-19/h3-4,17-18H,5-9H2,1-2H3/b4-3-,12-11?,17-10-
InChIKeyZTOYROQJYZAPGL-MDKSYUBVSA-N
MW275.32 g/mol
LogP2.37
Rot. Bonds4

About (3Z)-7,7,7-trifluoro-6-methyl-5-(piperazin-1-ylmethyl)hepta-3,5-dien-2-imine

(3Z)-7,7,7-trifluoro-6-methyl-5-(piperazin-1-ylmethyl)hepta-3,5-dien-2-imine (PubChem CID 123648186) has the molecular formula C13H20F3N3 and a molecular weight of 275.32 g/mol. Its IUPAC name is (3Z)-7,7,7-trifluoro-6-methyl-5-(piperazin-1-ylmethyl)hepta-3,5-dien-2-imine.

Molecular Properties

Compound Name(3Z)-7,7,7-trifluoro-6-methyl-5-(piperazin-1-ylmethyl)hepta-3,5-dien-2-imine
PubChem CID123648186
Molecular FormulaC13H20F3N3
Molecular Weight275.32 g/mol
Exact Mass275.16
IUPAC Name(3Z)-7,7,7-trifluoro-6-methyl-5-(piperazin-1-ylmethyl)hepta-3,5-dien-2-imine
SMILES[H]/N=C(C)\C=C/C(CN1CCNCC1)=C(C)C(F)(F)F
InChIInChI=1S/C13H20F3N3/c1-10(17)3-4-12(11(2)13(14,15)16)9-19-7-5-18-6-8-19/h3-4,17-18H,5-9H2,1-2H3/b4-3-,12-11?,17-10-
InChIKeyZTOYROQJYZAPGL-MDKSYUBVSA-N
XLogP2.37
TPSA39.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.32
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-[(2Z,4Z,6Z)-5-(trifluoromethyl)octa-2,4,6-trien-4-yl]piperazine
CID 88281887
1-[(2Z)-2-ethenyl-5-methyl-3-(trifluoromethyl)hexa-2,4-dienyl]-3-methylpiperazine
CID 88878018
1-[(3E,5Z)-2-methylidene-3-(trifluoromethyl)hepta-3,5-dienyl]piperazine
CID 144888887
1-[(3E,5Z)-3-methyl-2-(trifluoromethyl)hepta-1,3,5-trien-4-yl]piperazine
CID 153600583
N-methyl-3-[4-[(3Z,5E)-5-(trifluoromethyl)hepta-3,5-dien-2-yl]piperazin-1-yl]propan-1-amine
CID 143130140
(2E,4Z)-3-(piperazin-1-ylmethyl)hepta-2,4-dien-1-imine
CID 142949280

Frequently Asked Questions

What is the IUPAC name of (3Z)-7,7,7-trifluoro-6-methyl-5-(piperazin-1-ylmethyl)hepta-3,5-dien-2-imine?
The IUPAC name of (3Z)-7,7,7-trifluoro-6-methyl-5-(piperazin-1-ylmethyl)hepta-3,5-dien-2-imine (CID 123648186) is (3Z)-7,7,7-trifluoro-6-methyl-5-(piperazin-1-ylmethyl)hepta-3,5-dien-2-imine.
What is the SMILES notation for (3Z)-7,7,7-trifluoro-6-methyl-5-(piperazin-1-ylmethyl)hepta-3,5-dien-2-imine?
The canonical SMILES for (3Z)-7,7,7-trifluoro-6-methyl-5-(piperazin-1-ylmethyl)hepta-3,5-dien-2-imine is [H]/N=C(C)\C=C/C(CN1CCNCC1)=C(C)C(F)(F)F.
What is the InChIKey of (3Z)-7,7,7-trifluoro-6-methyl-5-(piperazin-1-ylmethyl)hepta-3,5-dien-2-imine?
The InChIKey is ZTOYROQJYZAPGL-MDKSYUBVSA-N. The full InChI is InChI=1S/C13H20F3N3/c1-10(17)3-4-12(11(2)13(14,15)16)9-19-7-5-18-6-8-19/h3-4,17-18H,5-9H2,1-2H3/b4-3-,12-11?,17-10-.
What are the key properties of (3Z)-7,7,7-trifluoro-6-methyl-5-(piperazin-1-ylmethyl)hepta-3,5-dien-2-imine?
(3Z)-7,7,7-trifluoro-6-methyl-5-(piperazin-1-ylmethyl)hepta-3,5-dien-2-imine has a molecular weight of 275.32 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-7,7,7-trifluoro-6-methyl-5-(piperazin-1-ylmethyl)hepta-3,5-dien-2-imine is sourced from PubChem (CID 123648186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).