1-methyl-4-[2-(1,1,1-trifluoropropan-2-ylidene)pent-3-enyl]piperazine

C13H21F3N2 — CID 123611666

IUPAC1-methyl-4-[2-(1,1,1-trifluoropropan-2-ylidene)pent-3-enyl]piperazine
SMILESCC=CC(CN1CCN(C)CC1)=C(C)C(F)(F)F
InChIInChI=1S/C13H21F3N2/c1-4-5-12(11(2)13(14,15)16)10-18-8-6-17(3)7-9-18/h4-5H,6-10H2,1-3H3
InChIKeyBFQBDFNCMOACOW-UHFFFAOYSA-N
MW262.32 g/mol
LogP2.69
Rot. Bonds3

About 1-methyl-4-[2-(1,1,1-trifluoropropan-2-ylidene)pent-3-enyl]piperazine

1-methyl-4-[2-(1,1,1-trifluoropropan-2-ylidene)pent-3-enyl]piperazine (PubChem CID 123611666) has the molecular formula C13H21F3N2 and a molecular weight of 262.32 g/mol. Its IUPAC name is 1-methyl-4-[2-(1,1,1-trifluoropropan-2-ylidene)pent-3-enyl]piperazine.

Molecular Properties

Compound Name1-methyl-4-[2-(1,1,1-trifluoropropan-2-ylidene)pent-3-enyl]piperazine
PubChem CID123611666
Molecular FormulaC13H21F3N2
Molecular Weight262.32 g/mol
Exact Mass262.17
IUPAC Name1-methyl-4-[2-(1,1,1-trifluoropropan-2-ylidene)pent-3-enyl]piperazine
SMILESCC=CC(CN1CCN(C)CC1)=C(C)C(F)(F)F
InChIInChI=1S/C13H21F3N2/c1-4-5-12(11(2)13(14,15)16)10-18-8-6-17(3)7-9-18/h4-5H,6-10H2,1-3H3
InChIKeyBFQBDFNCMOACOW-UHFFFAOYSA-N
XLogP2.69
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.32
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[2-(1,1,1-trifluoropropan-2-ylidene)pent-3-enyl]piperazine?
The IUPAC name of 1-methyl-4-[2-(1,1,1-trifluoropropan-2-ylidene)pent-3-enyl]piperazine (CID 123611666) is 1-methyl-4-[2-(1,1,1-trifluoropropan-2-ylidene)pent-3-enyl]piperazine.
What is the SMILES notation for 1-methyl-4-[2-(1,1,1-trifluoropropan-2-ylidene)pent-3-enyl]piperazine?
The canonical SMILES for 1-methyl-4-[2-(1,1,1-trifluoropropan-2-ylidene)pent-3-enyl]piperazine is CC=CC(CN1CCN(C)CC1)=C(C)C(F)(F)F.
What is the InChIKey of 1-methyl-4-[2-(1,1,1-trifluoropropan-2-ylidene)pent-3-enyl]piperazine?
The InChIKey is BFQBDFNCMOACOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2/c1-4-5-12(11(2)13(14,15)16)10-18-8-6-17(3)7-9-18/h4-5H,6-10H2,1-3H3.
What are the key properties of 1-methyl-4-[2-(1,1,1-trifluoropropan-2-ylidene)pent-3-enyl]piperazine?
1-methyl-4-[2-(1,1,1-trifluoropropan-2-ylidene)pent-3-enyl]piperazine has a molecular weight of 262.32 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[2-(1,1,1-trifluoropropan-2-ylidene)pent-3-enyl]piperazine is sourced from PubChem (CID 123611666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).