butyl piperazine-1-carboxylate;2,2,2-trifluoroacetic acid

C11H19F3N2O4 — CID 66854479

IUPACbutyl piperazine-1-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCCCOC(=O)N1CCNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C9H18N2O2.C2HF3O2/c1-2-3-8-13-9(12)11-6-4-10-5-7-11;3-2(4,5)1(6)7/h10H,2-8H2,1H3;(H,6,7)
InChIKeyDYDRJXDQNCJZLC-UHFFFAOYSA-N
MW300.28 g/mol
LogP1.46
Rot. Bonds3

About butyl piperazine-1-carboxylate;2,2,2-trifluoroacetic acid

butyl piperazine-1-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 66854479) has the molecular formula C11H19F3N2O4 and a molecular weight of 300.28 g/mol. Its IUPAC name is butyl piperazine-1-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namebutyl piperazine-1-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID66854479
Molecular FormulaC11H19F3N2O4
Molecular Weight300.28 g/mol
Exact Mass300.13
IUPAC Namebutyl piperazine-1-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCCCOC(=O)N1CCNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C9H18N2O2.C2HF3O2/c1-2-3-8-13-9(12)11-6-4-10-5-7-11;3-2(4,5)1(6)7/h10H,2-8H2,1H3;(H,6,7)
InChIKeyDYDRJXDQNCJZLC-UHFFFAOYSA-N
XLogP1.46
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl piperazine-1-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of butyl piperazine-1-carboxylate;2,2,2-trifluoroacetic acid (CID 66854479) is butyl piperazine-1-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for butyl piperazine-1-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for butyl piperazine-1-carboxylate;2,2,2-trifluoroacetic acid is CCCCOC(=O)N1CCNCC1.O=C(O)C(F)(F)F.
What is the InChIKey of butyl piperazine-1-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is DYDRJXDQNCJZLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O2.C2HF3O2/c1-2-3-8-13-9(12)11-6-4-10-5-7-11;3-2(4,5)1(6)7/h10H,2-8H2,1H3;(H,6,7).
What are the key properties of butyl piperazine-1-carboxylate;2,2,2-trifluoroacetic acid?
butyl piperazine-1-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 300.28 g/mol, XLogP of 1.46, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl piperazine-1-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66854479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).