1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-imine

C10H18F3N3 — CID 63181563

IUPAC1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-imine
SMILES[H]/N=C(\CCC)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C10H18F3N3/c1-2-3-9(14)16-6-4-15(5-7-16)8-10(11,12)13/h14H,2-8H2,1H3/b14-9+
InChIKeyQMNJTDBDUMSYTI-NTEUORMPSA-N
MW237.27 g/mol
LogP1.94
Rot. Bonds3

About 1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-imine

1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-imine (PubChem CID 63181563) has the molecular formula C10H18F3N3 and a molecular weight of 237.27 g/mol. Its IUPAC name is 1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-imine.

Molecular Properties

Compound Name1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-imine
PubChem CID63181563
Molecular FormulaC10H18F3N3
Molecular Weight237.27 g/mol
Exact Mass237.15
IUPAC Name1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-imine
SMILES[H]/N=C(\CCC)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C10H18F3N3/c1-2-3-9(14)16-6-4-15(5-7-16)8-10(11,12)13/h14H,2-8H2,1H3/b14-9+
InChIKeyQMNJTDBDUMSYTI-NTEUORMPSA-N
XLogP1.94
TPSA30.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.27
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-imine?
The IUPAC name of 1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-imine (CID 63181563) is 1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-imine.
What is the SMILES notation for 1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-imine?
The canonical SMILES for 1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-imine is [H]/N=C(\CCC)N1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-imine?
The InChIKey is QMNJTDBDUMSYTI-NTEUORMPSA-N. The full InChI is InChI=1S/C10H18F3N3/c1-2-3-9(14)16-6-4-15(5-7-16)8-10(11,12)13/h14H,2-8H2,1H3/b14-9+.
What are the key properties of 1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-imine?
1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-imine has a molecular weight of 237.27 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-imine is sourced from PubChem (CID 63181563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).