2,2,3,3,3-pentafluoropropyl 3-(4-methylpiperazin-1-yl)propanoate

C11H17F5N2O2 — CID 59648824

IUPAC2,2,3,3,3-pentafluoropropyl 3-(4-methylpiperazin-1-yl)propanoate
SMILESCN1CCN(CCC(=O)OCC(F)(F)C(F)(F)F)CC1
InChIInChI=1S/C11H17F5N2O2/c1-17-4-6-18(7-5-17)3-2-9(19)20-8-10(12,13)11(14,15)16/h2-8H2,1H3
InChIKeyJVOVATBZLPQRQF-UHFFFAOYSA-N
MW304.26 g/mol
LogP1.36
Rot. Bonds5

About 2,2,3,3,3-pentafluoropropyl 3-(4-methylpiperazin-1-yl)propanoate

2,2,3,3,3-pentafluoropropyl 3-(4-methylpiperazin-1-yl)propanoate (PubChem CID 59648824) has the molecular formula C11H17F5N2O2 and a molecular weight of 304.26 g/mol. Its IUPAC name is 2,2,3,3,3-pentafluoropropyl 3-(4-methylpiperazin-1-yl)propanoate.

Molecular Properties

Compound Name2,2,3,3,3-pentafluoropropyl 3-(4-methylpiperazin-1-yl)propanoate
PubChem CID59648824
Molecular FormulaC11H17F5N2O2
Molecular Weight304.26 g/mol
Exact Mass304.12
IUPAC Name2,2,3,3,3-pentafluoropropyl 3-(4-methylpiperazin-1-yl)propanoate
SMILESCN1CCN(CCC(=O)OCC(F)(F)C(F)(F)F)CC1
InChIInChI=1S/C11H17F5N2O2/c1-17-4-6-18(7-5-17)3-2-9(19)20-8-10(12,13)11(14,15)16/h2-8H2,1H3
InChIKeyJVOVATBZLPQRQF-UHFFFAOYSA-N
XLogP1.36
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.26
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 3-(4-methylpiperazin-1-yl)propanoate
CID 231074
Methyl 3-(4-Methylpiperazin-1-yl)propanoate
CID 12203350
Ethyl2,2-difluoro-3-(piperazin-1-yl)propanoatedihydrochloride
CID 165590937
Diethyl piperazine-1,4-dipropionate
CID 1104845
2,2,3,3,3-Pentafluoropropyl 3-piperidin-1-ylpropanoate
CID 59012968
2,2,2-Trifluoroethyl 3-(dipropylamino)propanoate
CID 59204021
2,2,3,3,3-Pentafluoropropyl 3-(diethylamino)propanoate
CID 59204036
2,2,2-Trifluoroethyl 3-(diethylamino)propanoate
CID 59204042
2,2,3,3,3-Pentafluoropropyl 3-(dibutylamino)propanoate
CID 59204096
2,2,3,3,3-Pentafluoropropyl 3-(dipropylamino)propanoate
CID 59204122
Ethyl 3-[4-(trifluoromethyl)piperazin-1-yl]propanoate
CID 174410956
Diethyl 3,3'-piperazine-1,4-diylbis(2-fluoropropanoate)
CID 3775398

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,3-pentafluoropropyl 3-(4-methylpiperazin-1-yl)propanoate?
The IUPAC name of 2,2,3,3,3-pentafluoropropyl 3-(4-methylpiperazin-1-yl)propanoate (CID 59648824) is 2,2,3,3,3-pentafluoropropyl 3-(4-methylpiperazin-1-yl)propanoate.
What is the SMILES notation for 2,2,3,3,3-pentafluoropropyl 3-(4-methylpiperazin-1-yl)propanoate?
The canonical SMILES for 2,2,3,3,3-pentafluoropropyl 3-(4-methylpiperazin-1-yl)propanoate is CN1CCN(CCC(=O)OCC(F)(F)C(F)(F)F)CC1.
What is the InChIKey of 2,2,3,3,3-pentafluoropropyl 3-(4-methylpiperazin-1-yl)propanoate?
The InChIKey is JVOVATBZLPQRQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F5N2O2/c1-17-4-6-18(7-5-17)3-2-9(19)20-8-10(12,13)11(14,15)16/h2-8H2,1H3.
What are the key properties of 2,2,3,3,3-pentafluoropropyl 3-(4-methylpiperazin-1-yl)propanoate?
2,2,3,3,3-pentafluoropropyl 3-(4-methylpiperazin-1-yl)propanoate has a molecular weight of 304.26 g/mol, XLogP of 1.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,3-pentafluoropropyl 3-(4-methylpiperazin-1-yl)propanoate is sourced from PubChem (CID 59648824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).