3-piperazin-1-ylpropyl benzoate;2,2,2-trifluoroacetic acid

C16H21F3N2O4 — CID 175704265

IUPAC3-piperazin-1-ylpropyl benzoate;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(OCCCN1CCNCC1)c1ccccc1
InChIInChI=1S/C14H20N2O2.C2HF3O2/c17-14(13-5-2-1-3-6-13)18-12-4-9-16-10-7-15-8-11-16;3-2(4,5)1(6)7/h1-3,5-6,15H,4,7-12H2;(H,6,7)
InChIKeyHKCXYTYLVSAQDH-UHFFFAOYSA-N
MW362.35 g/mol
LogP1.77
Rot. Bonds5

About 3-piperazin-1-ylpropyl benzoate;2,2,2-trifluoroacetic acid

3-piperazin-1-ylpropyl benzoate;2,2,2-trifluoroacetic acid (PubChem CID 175704265) has the molecular formula C16H21F3N2O4 and a molecular weight of 362.35 g/mol. Its IUPAC name is 3-piperazin-1-ylpropyl benzoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-piperazin-1-ylpropyl benzoate;2,2,2-trifluoroacetic acid
PubChem CID175704265
Molecular FormulaC16H21F3N2O4
Molecular Weight362.35 g/mol
Exact Mass362.15
IUPAC Name3-piperazin-1-ylpropyl benzoate;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(OCCCN1CCNCC1)c1ccccc1
InChIInChI=1S/C14H20N2O2.C2HF3O2/c17-14(13-5-2-1-3-6-13)18-12-4-9-16-10-7-15-8-11-16;3-2(4,5)1(6)7/h1-3,5-6,15H,4,7-12H2;(H,6,7)
InChIKeyHKCXYTYLVSAQDH-UHFFFAOYSA-N
XLogP1.77
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.35
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(3-benzoyloxypropyl)piperazin-1-yl]propyl benzoate
CID 50896875
(Z)-but-2-enedioic acid;bis(2-piperazin-1-ylethyl benzoate)
CID 174331907
3-[4-[3-(4-fluorobenzoyl)oxypropyl]-1,4-diazepan-1-yl]propyl 4-fluorobenzoate
CID 50896865
1-(3-phenoxypropyl)piperazine
CID 2760351
2-(2-piperazin-1-ylethoxy)ethyl acetate;2,2,2-trifluoroacetic acid
CID 70086364
[4,4-bis(3-benzoyloxypropyl)-7-chloroheptyl] benzoate
CID 89227631
2-(4-benzylpiperazin-1-yl)ethyl benzoate
CID 24842101
5-[5-(2,2,2-trifluoroacetyl)oxypentoxy]pentyl benzoate
CID 86099446
4,4-dimethylpentyl benzoate
CID 138733970
oxalic acid;1-[3-(4-phenylmethoxyphenoxy)propyl]piperazine
CID 2944148
(1R,2S)-1,2-diphenyl-2-(2-piperazin-1-ylethylamino)ethanol;2,2,2-trifluoroacetic acid
CID 167943256
1-(pyridin-2-ylmethyl)piperazine;bis(2,2,2-trifluoroacetic acid)
CID 22648051

Frequently Asked Questions

What is the IUPAC name of 3-piperazin-1-ylpropyl benzoate;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-piperazin-1-ylpropyl benzoate;2,2,2-trifluoroacetic acid (CID 175704265) is 3-piperazin-1-ylpropyl benzoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-piperazin-1-ylpropyl benzoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-piperazin-1-ylpropyl benzoate;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(OCCCN1CCNCC1)c1ccccc1.
What is the InChIKey of 3-piperazin-1-ylpropyl benzoate;2,2,2-trifluoroacetic acid?
The InChIKey is HKCXYTYLVSAQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2.C2HF3O2/c17-14(13-5-2-1-3-6-13)18-12-4-9-16-10-7-15-8-11-16;3-2(4,5)1(6)7/h1-3,5-6,15H,4,7-12H2;(H,6,7).
What are the key properties of 3-piperazin-1-ylpropyl benzoate;2,2,2-trifluoroacetic acid?
3-piperazin-1-ylpropyl benzoate;2,2,2-trifluoroacetic acid has a molecular weight of 362.35 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-piperazin-1-ylpropyl benzoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175704265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).