methyl 4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoate

C11H19F3N2O2 — CID 62968055

IUPACmethyl 4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoate
SMILESCOC(=O)CCCN1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C11H19F3N2O2/c1-18-10(17)3-2-4-15-5-7-16(8-6-15)9-11(12,13)14/h2-9H2,1H3
InChIKeyQPUTWORYBVMSAF-UHFFFAOYSA-N
MW268.28 g/mol
LogP1.12
Rot. Bonds5

About methyl 4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoate

methyl 4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoate (PubChem CID 62968055) has the molecular formula C11H19F3N2O2 and a molecular weight of 268.28 g/mol. Its IUPAC name is methyl 4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoate
PubChem CID62968055
Molecular FormulaC11H19F3N2O2
Molecular Weight268.28 g/mol
Exact Mass268.14
IUPAC Namemethyl 4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoate
SMILESCOC(=O)CCCN1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C11H19F3N2O2/c1-18-10(17)3-2-4-15-5-7-16(8-6-15)9-11(12,13)14/h2-9H2,1H3
InChIKeyQPUTWORYBVMSAF-UHFFFAOYSA-N
XLogP1.12
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoate?
The IUPAC name of methyl 4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoate (CID 62968055) is methyl 4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoate.
What is the SMILES notation for methyl 4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoate?
The canonical SMILES for methyl 4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoate is COC(=O)CCCN1CCN(CC(F)(F)F)CC1.
What is the InChIKey of methyl 4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoate?
The InChIKey is QPUTWORYBVMSAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2O2/c1-18-10(17)3-2-4-15-5-7-16(8-6-15)9-11(12,13)14/h2-9H2,1H3.
What are the key properties of methyl 4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoate?
methyl 4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoate has a molecular weight of 268.28 g/mol, XLogP of 1.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoate is sourced from PubChem (CID 62968055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).