1-methyl-4-(1,1,1,2,3-pentafluorobut-3-en-2-yl)piperazine

C9H13F5N2 — CID 129207513

IUPAC1-methyl-4-(1,1,1,2,3-pentafluorobut-3-en-2-yl)piperazine
SMILESC=C(F)C(F)(N1CCN(C)CC1)C(F)(F)F
InChIInChI=1S/C9H13F5N2/c1-7(10)8(11,9(12,13)14)16-5-3-15(2)4-6-16/h1,3-6H2,2H3
InChIKeyVLRYOAPHJTVDKT-UHFFFAOYSA-N
MW244.21 g/mol
LogP1.95
Rot. Bonds2

About 1-methyl-4-(1,1,1,2,3-pentafluorobut-3-en-2-yl)piperazine

1-methyl-4-(1,1,1,2,3-pentafluorobut-3-en-2-yl)piperazine (PubChem CID 129207513) has the molecular formula C9H13F5N2 and a molecular weight of 244.21 g/mol. Its IUPAC name is 1-methyl-4-(1,1,1,2,3-pentafluorobut-3-en-2-yl)piperazine.

Molecular Properties

Compound Name1-methyl-4-(1,1,1,2,3-pentafluorobut-3-en-2-yl)piperazine
PubChem CID129207513
Molecular FormulaC9H13F5N2
Molecular Weight244.21 g/mol
Exact Mass244.10
IUPAC Name1-methyl-4-(1,1,1,2,3-pentafluorobut-3-en-2-yl)piperazine
SMILESC=C(F)C(F)(N1CCN(C)CC1)C(F)(F)F
InChIInChI=1S/C9H13F5N2/c1-7(10)8(11,9(12,13)14)16-5-3-15(2)4-6-16/h1,3-6H2,2H3
InChIKeyVLRYOAPHJTVDKT-UHFFFAOYSA-N
XLogP1.95
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.21
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(1,1,1,2,3-pentafluorobut-3-en-2-yl)piperazine?
The IUPAC name of 1-methyl-4-(1,1,1,2,3-pentafluorobut-3-en-2-yl)piperazine (CID 129207513) is 1-methyl-4-(1,1,1,2,3-pentafluorobut-3-en-2-yl)piperazine.
What is the SMILES notation for 1-methyl-4-(1,1,1,2,3-pentafluorobut-3-en-2-yl)piperazine?
The canonical SMILES for 1-methyl-4-(1,1,1,2,3-pentafluorobut-3-en-2-yl)piperazine is C=C(F)C(F)(N1CCN(C)CC1)C(F)(F)F.
What is the InChIKey of 1-methyl-4-(1,1,1,2,3-pentafluorobut-3-en-2-yl)piperazine?
The InChIKey is VLRYOAPHJTVDKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F5N2/c1-7(10)8(11,9(12,13)14)16-5-3-15(2)4-6-16/h1,3-6H2,2H3.
What are the key properties of 1-methyl-4-(1,1,1,2,3-pentafluorobut-3-en-2-yl)piperazine?
1-methyl-4-(1,1,1,2,3-pentafluorobut-3-en-2-yl)piperazine has a molecular weight of 244.21 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(1,1,1,2,3-pentafluorobut-3-en-2-yl)piperazine is sourced from PubChem (CID 129207513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).