4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]but-2-en-1-amine

C10H18F3N3 — CID 77110496

IUPAC4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]but-2-en-1-amine
SMILESNCC=CCN1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C10H18F3N3/c11-10(12,13)9-16-7-5-15(6-8-16)4-2-1-3-14/h1-2H,3-9,14H2
InChIKeyIMPCPXJFQKKNGG-UHFFFAOYSA-N
MW237.27 g/mol
LogP0.68
Rot. Bonds4

About 4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]but-2-en-1-amine

4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]but-2-en-1-amine (PubChem CID 77110496) has the molecular formula C10H18F3N3 and a molecular weight of 237.27 g/mol. Its IUPAC name is 4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]but-2-en-1-amine.

Molecular Properties

Compound Name4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]but-2-en-1-amine
PubChem CID77110496
Molecular FormulaC10H18F3N3
Molecular Weight237.27 g/mol
Exact Mass237.15
IUPAC Name4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]but-2-en-1-amine
SMILESNCC=CCN1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C10H18F3N3/c11-10(12,13)9-16-7-5-15(6-8-16)4-2-1-3-14/h1-2H,3-9,14H2
InChIKeyIMPCPXJFQKKNGG-UHFFFAOYSA-N
XLogP0.68
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.27
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]but-2-en-1-amine?
The IUPAC name of 4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]but-2-en-1-amine (CID 77110496) is 4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]but-2-en-1-amine.
What is the SMILES notation for 4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]but-2-en-1-amine?
The canonical SMILES for 4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]but-2-en-1-amine is NCC=CCN1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]but-2-en-1-amine?
The InChIKey is IMPCPXJFQKKNGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3N3/c11-10(12,13)9-16-7-5-15(6-8-16)4-2-1-3-14/h1-2H,3-9,14H2.
What are the key properties of 4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]but-2-en-1-amine?
4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]but-2-en-1-amine has a molecular weight of 237.27 g/mol, XLogP of 0.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]but-2-en-1-amine is sourced from PubChem (CID 77110496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).