1-methyl-4-[(E)-4-[3-(trifluoromethyl)phenyl]but-3-enyl]piperazine

C16H21F3N2 — CID 12730767

IUPAC1-methyl-4-[(E)-4-[3-(trifluoromethyl)phenyl]but-3-enyl]piperazine
SMILESCN1CCN(CC/C=C/c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C16H21F3N2/c1-20-9-11-21(12-10-20)8-3-2-5-14-6-4-7-15(13-14)16(17,18)19/h2,4-7,13H,3,8-12H2,1H3/b5-2+
InChIKeyRMEPJCDUESJVLY-GORDUTHDSA-N
MW298.35 g/mol
LogP3.36
Rot. Bonds4

About 1-methyl-4-[(E)-4-[3-(trifluoromethyl)phenyl]but-3-enyl]piperazine

1-methyl-4-[(E)-4-[3-(trifluoromethyl)phenyl]but-3-enyl]piperazine (PubChem CID 12730767) has the molecular formula C16H21F3N2 and a molecular weight of 298.35 g/mol. Its IUPAC name is 1-methyl-4-[(E)-4-[3-(trifluoromethyl)phenyl]but-3-enyl]piperazine.

Molecular Properties

Compound Name1-methyl-4-[(E)-4-[3-(trifluoromethyl)phenyl]but-3-enyl]piperazine
PubChem CID12730767
Molecular FormulaC16H21F3N2
Molecular Weight298.35 g/mol
Exact Mass298.17
IUPAC Name1-methyl-4-[(E)-4-[3-(trifluoromethyl)phenyl]but-3-enyl]piperazine
SMILESCN1CCN(CC/C=C/c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C16H21F3N2/c1-20-9-11-21(12-10-20)8-3-2-5-14-6-4-7-15(13-14)16(17,18)19/h2,4-7,13H,3,8-12H2,1H3/b5-2+
InChIKeyRMEPJCDUESJVLY-GORDUTHDSA-N
XLogP3.36
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(E)-4-[3-(trifluoromethyl)phenyl]but-3-enyl]piperazine?
The IUPAC name of 1-methyl-4-[(E)-4-[3-(trifluoromethyl)phenyl]but-3-enyl]piperazine (CID 12730767) is 1-methyl-4-[(E)-4-[3-(trifluoromethyl)phenyl]but-3-enyl]piperazine.
What is the SMILES notation for 1-methyl-4-[(E)-4-[3-(trifluoromethyl)phenyl]but-3-enyl]piperazine?
The canonical SMILES for 1-methyl-4-[(E)-4-[3-(trifluoromethyl)phenyl]but-3-enyl]piperazine is CN1CCN(CC/C=C/c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-methyl-4-[(E)-4-[3-(trifluoromethyl)phenyl]but-3-enyl]piperazine?
The InChIKey is RMEPJCDUESJVLY-GORDUTHDSA-N. The full InChI is InChI=1S/C16H21F3N2/c1-20-9-11-21(12-10-20)8-3-2-5-14-6-4-7-15(13-14)16(17,18)19/h2,4-7,13H,3,8-12H2,1H3/b5-2+.
What are the key properties of 1-methyl-4-[(E)-4-[3-(trifluoromethyl)phenyl]but-3-enyl]piperazine?
1-methyl-4-[(E)-4-[3-(trifluoromethyl)phenyl]but-3-enyl]piperazine has a molecular weight of 298.35 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(E)-4-[3-(trifluoromethyl)phenyl]but-3-enyl]piperazine is sourced from PubChem (CID 12730767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).