1-[(3E,6E)-7-(trifluoromethyl)nona-1,3,6-trien-3-yl]piperazine

C14H21F3N2 — CID 142202920

IUPAC1-[(3E,6E)-7-(trifluoromethyl)nona-1,3,6-trien-3-yl]piperazine
SMILESC=C/C(=C\C/C=C(\CC)C(F)(F)F)N1CCNCC1
InChIInChI=1S/C14H21F3N2/c1-3-12(14(15,16)17)6-5-7-13(4-2)19-10-8-18-9-11-19/h4,6-7,18H,2-3,5,8-11H2,1H3/b12-6+,13-7+
InChIKeyOAKIBNSGFXYALT-PWHKKFIBSA-N
MW274.33 g/mol
LogP3.25
Rot. Bonds5

About 1-[(3E,6E)-7-(trifluoromethyl)nona-1,3,6-trien-3-yl]piperazine

1-[(3E,6E)-7-(trifluoromethyl)nona-1,3,6-trien-3-yl]piperazine (PubChem CID 142202920) has the molecular formula C14H21F3N2 and a molecular weight of 274.33 g/mol. Its IUPAC name is 1-[(3E,6E)-7-(trifluoromethyl)nona-1,3,6-trien-3-yl]piperazine.

Molecular Properties

Compound Name1-[(3E,6E)-7-(trifluoromethyl)nona-1,3,6-trien-3-yl]piperazine
PubChem CID142202920
Molecular FormulaC14H21F3N2
Molecular Weight274.33 g/mol
Exact Mass274.17
IUPAC Name1-[(3E,6E)-7-(trifluoromethyl)nona-1,3,6-trien-3-yl]piperazine
SMILESC=C/C(=C\C/C=C(\CC)C(F)(F)F)N1CCNCC1
InChIInChI=1S/C14H21F3N2/c1-3-12(14(15,16)17)6-5-7-13(4-2)19-10-8-18-9-11-19/h4,6-7,18H,2-3,5,8-11H2,1H3/b12-6+,13-7+
InChIKeyOAKIBNSGFXYALT-PWHKKFIBSA-N
XLogP3.25
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.33
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3E,6E)-7-(trifluoromethyl)nona-1,3,6-trien-3-yl]piperazine?
The IUPAC name of 1-[(3E,6E)-7-(trifluoromethyl)nona-1,3,6-trien-3-yl]piperazine (CID 142202920) is 1-[(3E,6E)-7-(trifluoromethyl)nona-1,3,6-trien-3-yl]piperazine.
What is the SMILES notation for 1-[(3E,6E)-7-(trifluoromethyl)nona-1,3,6-trien-3-yl]piperazine?
The canonical SMILES for 1-[(3E,6E)-7-(trifluoromethyl)nona-1,3,6-trien-3-yl]piperazine is C=C/C(=C\C/C=C(\CC)C(F)(F)F)N1CCNCC1.
What is the InChIKey of 1-[(3E,6E)-7-(trifluoromethyl)nona-1,3,6-trien-3-yl]piperazine?
The InChIKey is OAKIBNSGFXYALT-PWHKKFIBSA-N. The full InChI is InChI=1S/C14H21F3N2/c1-3-12(14(15,16)17)6-5-7-13(4-2)19-10-8-18-9-11-19/h4,6-7,18H,2-3,5,8-11H2,1H3/b12-6+,13-7+.
What are the key properties of 1-[(3E,6E)-7-(trifluoromethyl)nona-1,3,6-trien-3-yl]piperazine?
1-[(3E,6E)-7-(trifluoromethyl)nona-1,3,6-trien-3-yl]piperazine has a molecular weight of 274.33 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E,6E)-7-(trifluoromethyl)nona-1,3,6-trien-3-yl]piperazine is sourced from PubChem (CID 142202920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).