ethyl 3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanoate

C16H21F3N2O2 — CID 22337287

IUPACethyl 3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanoate
SMILESCCOC(=O)CCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C16H21F3N2O2/c1-2-23-15(22)6-7-20-8-10-21(11-9-20)14-5-3-4-13(12-14)16(17,18)19/h3-5,12H,2,6-11H2,1H3
InChIKeyMQOORNWHRVMLAW-UHFFFAOYSA-N
MW330.35 g/mol
LogP2.78
Rot. Bonds5

About ethyl 3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanoate

ethyl 3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanoate (PubChem CID 22337287) has the molecular formula C16H21F3N2O2 and a molecular weight of 330.35 g/mol. Its IUPAC name is ethyl 3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanoate
PubChem CID22337287
Molecular FormulaC16H21F3N2O2
Molecular Weight330.35 g/mol
Exact Mass330.16
IUPAC Nameethyl 3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanoate
SMILESCCOC(=O)CCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C16H21F3N2O2/c1-2-23-15(22)6-7-20-8-10-21(11-9-20)14-5-3-4-13(12-14)16(17,18)19/h3-5,12H,2,6-11H2,1H3
InChIKeyMQOORNWHRVMLAW-UHFFFAOYSA-N
XLogP2.78
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanoate?
The IUPAC name of ethyl 3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanoate (CID 22337287) is ethyl 3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanoate.
What is the SMILES notation for ethyl 3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanoate?
The canonical SMILES for ethyl 3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanoate is CCOC(=O)CCN1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of ethyl 3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanoate?
The InChIKey is MQOORNWHRVMLAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2O2/c1-2-23-15(22)6-7-20-8-10-21(11-9-20)14-5-3-4-13(12-14)16(17,18)19/h3-5,12H,2,6-11H2,1H3.
What are the key properties of ethyl 3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanoate?
ethyl 3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanoate has a molecular weight of 330.35 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanoate is sourced from PubChem (CID 22337287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).